(2S)-2-amino-1-(diaminomethylamino)-4-methylpentan-3-one

C7H18N4O — CID 118026334

IUPAC(2S)-2-amino-1-(diaminomethylamino)-4-methylpentan-3-one
SMILESCC(C)C(=O)[C@@H](N)CNC(N)N
InChIInChI=1S/C7H18N4O/c1-4(2)6(12)5(8)3-11-7(9)10/h4-5,7,11H,3,8-10H2,1-2H3/t5-/m0/s1
InChIKeyVSOVLNKWJMWRLL-YFKPBYRVSA-N
MW174.25 g/mol
LogP-1.67
Rot. Bonds5

About (2S)-2-amino-1-(diaminomethylamino)-4-methylpentan-3-one

(2S)-2-amino-1-(diaminomethylamino)-4-methylpentan-3-one (PubChem CID 118026334) has the molecular formula C7H18N4O and a molecular weight of 174.25 g/mol. Its IUPAC name is (2S)-2-amino-1-(diaminomethylamino)-4-methylpentan-3-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(diaminomethylamino)-4-methylpentan-3-one
PubChem CID118026334
Molecular FormulaC7H18N4O
Molecular Weight174.25 g/mol
Exact Mass174.15
IUPAC Name(2S)-2-amino-1-(diaminomethylamino)-4-methylpentan-3-one
SMILESCC(C)C(=O)[C@@H](N)CNC(N)N
InChIInChI=1S/C7H18N4O/c1-4(2)6(12)5(8)3-11-7(9)10/h4-5,7,11H,3,8-10H2,1-2H3/t5-/m0/s1
InChIKeyVSOVLNKWJMWRLL-YFKPBYRVSA-N
XLogP-1.67
TPSA107.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 5-1.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-amino-7-(diaminomethylamino)-2-methylheptan-3-one
CID 148543168
4-amino-6-hydroxy-2-methylhexan-3-one
CID 88980975
2-amino-3-[(1-amino-1-oxopropan-2-yl)amino]propanamide
CID 103238893
4-amino-2,8-dimethylnonane-3,7-dione
CID 90394699
2-amino-3-(1-hydroxyethylamino)propanoic acid
CID 130791522
(4R)-4-amino-6-methyl-5-oxoheptanoic acid
CID 139478351
4-amino-2-methyloctan-3-one;methanamine
CID 167521180
(4S)-4-amino-6-(dimethylamino)-2-methylhexan-3-one
CID 88918874
(4S)-4-amino-2-methylnonan-3-one
CID 89254495
4-amino-6-(dimethylamino)-2-methylhexan-3-one
CID 88964321
2-methyl-4-[3-[(4-methyl-3-oxopentan-2-yl)amino]propylamino]pentan-3-one
CID 57072126
4-amino-2-methyl-6-methylsulfanylhexan-3-one;ethane
CID 142239470

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(diaminomethylamino)-4-methylpentan-3-one?
The IUPAC name of (2S)-2-amino-1-(diaminomethylamino)-4-methylpentan-3-one (CID 118026334) is (2S)-2-amino-1-(diaminomethylamino)-4-methylpentan-3-one.
What is the SMILES notation for (2S)-2-amino-1-(diaminomethylamino)-4-methylpentan-3-one?
The canonical SMILES for (2S)-2-amino-1-(diaminomethylamino)-4-methylpentan-3-one is CC(C)C(=O)[C@@H](N)CNC(N)N.
What is the InChIKey of (2S)-2-amino-1-(diaminomethylamino)-4-methylpentan-3-one?
The InChIKey is VSOVLNKWJMWRLL-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H18N4O/c1-4(2)6(12)5(8)3-11-7(9)10/h4-5,7,11H,3,8-10H2,1-2H3/t5-/m0/s1.
What are the key properties of (2S)-2-amino-1-(diaminomethylamino)-4-methylpentan-3-one?
(2S)-2-amino-1-(diaminomethylamino)-4-methylpentan-3-one has a molecular weight of 174.25 g/mol, XLogP of -1.67, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(diaminomethylamino)-4-methylpentan-3-one is sourced from PubChem (CID 118026334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).