2-[(2S)-2-amino-4-methyl-3-oxopentyl]guanidine;2-[(2R)-2-amino-4-methyl-3-oxopentyl]guanidine;2-(2-amino-4-methyl-3-oxopentyl)guanidine;1,2-diamino-4-methylpentan-3-one;(2R)-1,2-diamino-4-methylpentan-3-one;(2S)-1,2-diamino-4-methylpentan-3-one

C39H90N18O6 — CID 161412599

IUPAC2-[(2S)-2-amino-4-methyl-3-oxopentyl]guanidine;2-[(2R)-2-amino-4-methyl-3-oxopentyl]guanidine;2-(2-amino-4-methyl-3-oxopentyl)guanidine;1,2-diamino-4-methylpentan-3-one;(2R)-1,2-diamino-4-methylpentan-3-one;(2S)-1,2-diamino-4-methylpentan-3-one
SMILESCC(C)C(=O)C(N)CN.CC(C)C(=O)C(N)CN=C(N)N.CC(C)C(=O)[C@@H](N)CN.CC(C)C(=O)[C@@H](N)CN=C(N)N.CC(C)C(=O)[C@H](N)CN.CC(C)C(=O)[C@H](N)CN=C(N)N
InChIInChI=1S/3C7H16N4O.3C6H14N2O/c3*1-4(2)6(12)5(8)3-11-7(9)10;3*1-4(2)6(9)5(8)3-7/h3*4-5H,3,8H2,1-2H3,(H4,9,10,11);3*4-5H,3,7-8H2,1-2H3/t2*5-;;2*5-;/m10.10./s1
InChIKeyVVRBPNBNQNJYHI-CIJBQZCPSA-N
MW907.27 g/mol
LogP-5.07
Rot. Bonds21

About 2-[(2S)-2-amino-4-methyl-3-oxopentyl]guanidine;2-[(2R)-2-amino-4-methyl-3-oxopentyl]guanidine;2-(2-amino-4-methyl-3-oxopentyl)guanidine;1,2-diamino-4-methylpentan-3-one;(2R)-1,2-diamino-4-methylpentan-3-one;(2S)-1,2-diamino-4-methylpentan-3-one

2-[(2S)-2-amino-4-methyl-3-oxopentyl]guanidine;2-[(2R)-2-amino-4-methyl-3-oxopentyl]guanidine;2-(2-amino-4-methyl-3-oxopentyl)guanidine;1,2-diamino-4-methylpentan-3-one;(2R)-1,2-diamino-4-methylpentan-3-one;(2S)-1,2-diamino-4-methylpentan-3-one (PubChem CID 161412599) has the molecular formula C39H90N18O6 and a molecular weight of 907.27 g/mol. Its IUPAC name is 2-[(2S)-2-amino-4-methyl-3-oxopentyl]guanidine;2-[(2R)-2-amino-4-methyl-3-oxopentyl]guanidine;2-(2-amino-4-methyl-3-oxopentyl)guanidine;1,2-diamino-4-methylpentan-3-one;(2R)-1,2-diamino-4-methylpentan-3-one;(2S)-1,2-diamino-4-methylpentan-3-one.

Molecular Properties

Compound Name2-[(2S)-2-amino-4-methyl-3-oxopentyl]guanidine;2-[(2R)-2-amino-4-methyl-3-oxopentyl]guanidine;2-(2-amino-4-methyl-3-oxopentyl)guanidine;1,2-diamino-4-methylpentan-3-one;(2R)-1,2-diamino-4-methylpentan-3-one;(2S)-1,2-diamino-4-methylpentan-3-one
PubChem CID161412599
Molecular FormulaC39H90N18O6
Molecular Weight907.27 g/mol
Exact Mass906.73
IUPAC Name2-[(2S)-2-amino-4-methyl-3-oxopentyl]guanidine;2-[(2R)-2-amino-4-methyl-3-oxopentyl]guanidine;2-(2-amino-4-methyl-3-oxopentyl)guanidine;1,2-diamino-4-methylpentan-3-one;(2R)-1,2-diamino-4-methylpentan-3-one;(2S)-1,2-diamino-4-methylpentan-3-one
SMILESCC(C)C(=O)C(N)CN.CC(C)C(=O)C(N)CN=C(N)N.CC(C)C(=O)[C@@H](N)CN.CC(C)C(=O)[C@@H](N)CN=C(N)N.CC(C)C(=O)[C@H](N)CN.CC(C)C(=O)[C@H](N)CN=C(N)N
InChIInChI=1S/3C7H16N4O.3C6H14N2O/c3*1-4(2)6(12)5(8)3-11-7(9)10;3*1-4(2)6(9)5(8)3-7/h3*4-5H,3,8H2,1-2H3,(H4,9,10,11);3*4-5H,3,7-8H2,1-2H3/t2*5-;;2*5-;/m10.10./s1
InChIKeyVVRBPNBNQNJYHI-CIJBQZCPSA-N
XLogP-5.07
TPSA529.80 Ų
H-Bond Donors15
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.27
LogP ≤ 5-5.07
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[(2S)-2-amino-4-methyl-3-oxopentyl]guanidine;2-[(2R)-2-amino-4-methyl-3-oxopentyl]guanidine;2-(2-amino-4-methyl-3-oxopentyl)guanidine;1,2-diamino-4-methylpentan-3-one;(2R)-1,2-diamino-4-methylpentan-3-one;(2S)-1,2-diamino-4-methylpentan-3-one with MolForge

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Launch Full Analysis

Related Compounds

2-[(4R)-4-amino-6-methyl-5-oxoheptyl]guanidine;2-[(4S)-4-amino-6-methyl-5-oxoheptyl]guanidine;2-[(3R)-3-amino-5-methyl-4-oxohexyl]guanidine;2-[(3S)-3-amino-5-methyl-4-oxohexyl]guanidine;2-[(2S)-2-amino-4-methyl-3-oxopentyl]guanidine;2-[(2R)-2-amino-4-methyl-3-oxopentyl]guanidine
CID 160566673
2-[(2S)-2,4-dimethyl-3-oxopentyl]guanidine;2-[(2R)-2,4-dimethyl-3-oxopentyl]guanidine;2-(2,4-dimethyl-3-oxopentyl)guanidine;methane
CID 158049134
(2S)-2-amino-3-(diaminomethylideneamino)propanamide
CID 149104160
2-[(2R)-2-amino-4-hexyl-3-oxodecyl]guanidine
CID 170092776
2-(3,5-diamino-4-oxohexyl)guanidine
CID 91251591
4-amino-6-hydroxy-2-methylhexan-3-one
CID 88980975
1,2-diamino-4-(methylamino)pentan-3-one
CID 123312987
ethyl (2R)-2-amino-5-(diaminomethylideneamino)-4-methylpentanoate
CID 22840792
2,3-diaminopropanoic acid
CID 160927094
(2S)-2-amino-4-[(diaminomethylideneamino)methyl]-5-oxohexanoic acid
CID 87499595
2-[(4S)-1-(diaminomethylideneamino)-6-methyl-5-oxoheptan-4-yl]guanidine
CID 153423260
2-(3-amino-4-oxohexyl)guanidine
CID 91590692

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-amino-4-methyl-3-oxopentyl]guanidine;2-[(2R)-2-amino-4-methyl-3-oxopentyl]guanidine;2-(2-amino-4-methyl-3-oxopentyl)guanidine;1,2-diamino-4-methylpentan-3-one;(2R)-1,2-diamino-4-methylpentan-3-one;(2S)-1,2-diamino-4-methylpentan-3-one?
The IUPAC name of 2-[(2S)-2-amino-4-methyl-3-oxopentyl]guanidine;2-[(2R)-2-amino-4-methyl-3-oxopentyl]guanidine;2-(2-amino-4-methyl-3-oxopentyl)guanidine;1,2-diamino-4-methylpentan-3-one;(2R)-1,2-diamino-4-methylpentan-3-one;(2S)-1,2-diamino-4-methylpentan-3-one (CID 161412599) is 2-[(2S)-2-amino-4-methyl-3-oxopentyl]guanidine;2-[(2R)-2-amino-4-methyl-3-oxopentyl]guanidine;2-(2-amino-4-methyl-3-oxopentyl)guanidine;1,2-diamino-4-methylpentan-3-one;(2R)-1,2-diamino-4-methylpentan-3-one;(2S)-1,2-diamino-4-methylpentan-3-one.
What is the SMILES notation for 2-[(2S)-2-amino-4-methyl-3-oxopentyl]guanidine;2-[(2R)-2-amino-4-methyl-3-oxopentyl]guanidine;2-(2-amino-4-methyl-3-oxopentyl)guanidine;1,2-diamino-4-methylpentan-3-one;(2R)-1,2-diamino-4-methylpentan-3-one;(2S)-1,2-diamino-4-methylpentan-3-one?
The canonical SMILES for 2-[(2S)-2-amino-4-methyl-3-oxopentyl]guanidine;2-[(2R)-2-amino-4-methyl-3-oxopentyl]guanidine;2-(2-amino-4-methyl-3-oxopentyl)guanidine;1,2-diamino-4-methylpentan-3-one;(2R)-1,2-diamino-4-methylpentan-3-one;(2S)-1,2-diamino-4-methylpentan-3-one is CC(C)C(=O)C(N)CN.CC(C)C(=O)C(N)CN=C(N)N.CC(C)C(=O)[C@@H](N)CN.CC(C)C(=O)[C@@H](N)CN=C(N)N.CC(C)C(=O)[C@H](N)CN.CC(C)C(=O)[C@H](N)CN=C(N)N.
What is the InChIKey of 2-[(2S)-2-amino-4-methyl-3-oxopentyl]guanidine;2-[(2R)-2-amino-4-methyl-3-oxopentyl]guanidine;2-(2-amino-4-methyl-3-oxopentyl)guanidine;1,2-diamino-4-methylpentan-3-one;(2R)-1,2-diamino-4-methylpentan-3-one;(2S)-1,2-diamino-4-methylpentan-3-one?
The InChIKey is VVRBPNBNQNJYHI-CIJBQZCPSA-N. The full InChI is InChI=1S/3C7H16N4O.3C6H14N2O/c3*1-4(2)6(12)5(8)3-11-7(9)10;3*1-4(2)6(9)5(8)3-7/h3*4-5H,3,8H2,1-2H3,(H4,9,10,11);3*4-5H,3,7-8H2,1-2H3/t2*5-;;2*5-;/m10.10./s1.
What are the key properties of 2-[(2S)-2-amino-4-methyl-3-oxopentyl]guanidine;2-[(2R)-2-amino-4-methyl-3-oxopentyl]guanidine;2-(2-amino-4-methyl-3-oxopentyl)guanidine;1,2-diamino-4-methylpentan-3-one;(2R)-1,2-diamino-4-methylpentan-3-one;(2S)-1,2-diamino-4-methylpentan-3-one?
2-[(2S)-2-amino-4-methyl-3-oxopentyl]guanidine;2-[(2R)-2-amino-4-methyl-3-oxopentyl]guanidine;2-(2-amino-4-methyl-3-oxopentyl)guanidine;1,2-diamino-4-methylpentan-3-one;(2R)-1,2-diamino-4-methylpentan-3-one;(2S)-1,2-diamino-4-methylpentan-3-one has a molecular weight of 907.27 g/mol, XLogP of -5.07, 21 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-amino-4-methyl-3-oxopentyl]guanidine;2-[(2R)-2-amino-4-methyl-3-oxopentyl]guanidine;2-(2-amino-4-methyl-3-oxopentyl)guanidine;1,2-diamino-4-methylpentan-3-one;(2R)-1,2-diamino-4-methylpentan-3-one;(2S)-1,2-diamino-4-methylpentan-3-one is sourced from PubChem (CID 161412599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).