[(4S)-4-amino-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentyl]carbamic acid

C12H24N4O4 — CID 138591665

IUPAC[(4S)-4-amino-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentyl]carbamic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](N)CCCNC(=O)O)C(N)=O
InChIInChI=1S/C12H24N4O4/c1-7(2)6-9(10(14)17)16-11(18)8(13)4-3-5-15-12(19)20/h7-9,15H,3-6,13H2,1-2H3,(H2,14,17)(H,16,18)(H,19,20)/t8-,9-/m0/s1
InChIKeyBALCJCFDAGTBBO-IUCAKERBSA-N
MW288.35 g/mol
LogP-0.62
Rot. Bonds9

About [(4S)-4-amino-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentyl]carbamic acid

[(4S)-4-amino-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentyl]carbamic acid (PubChem CID 138591665) has the molecular formula C12H24N4O4 and a molecular weight of 288.35 g/mol. Its IUPAC name is [(4S)-4-amino-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentyl]carbamic acid.

Molecular Properties

Compound Name[(4S)-4-amino-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentyl]carbamic acid
PubChem CID138591665
Molecular FormulaC12H24N4O4
Molecular Weight288.35 g/mol
Exact Mass288.18
IUPAC Name[(4S)-4-amino-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentyl]carbamic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](N)CCCNC(=O)O)C(N)=O
InChIInChI=1S/C12H24N4O4/c1-7(2)6-9(10(14)17)16-11(18)8(13)4-3-5-15-12(19)20/h7-9,15H,3-6,13H2,1-2H3,(H2,14,17)(H,16,18)(H,19,20)/t8-,9-/m0/s1
InChIKeyBALCJCFDAGTBBO-IUCAKERBSA-N
XLogP-0.62
TPSA147.54 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 5-0.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(4S)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-(cyclopropanecarbonylamino)-5-oxopentyl]carbamic acid
CID 138591536
[3-acetamido-4-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-oxobutyl]carbamic acid
CID 138591769
[(5S)-5-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-amino-6-oxohexyl]carbamic acid
CID 138591141
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
CID 7282367
(2S)-2,6-diamino-N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide
CID 10329066
[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(carboxyamino)-1-oxopropan-2-yl]carbamic acid
CID 138591825
2-(2,6-diaminohexanoylamino)-4-methylpentanoic acid
CID 4682588
(3S)-4-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid;hydrochloride
CID 22796366
acetic acid;(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoic acid
CID 56845970
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-6-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 163196517
(2S)-2-[[(2R)-2-amino-5-(methylamino)pentanoyl]amino]-N'-[2-(methylamino)ethyl]pentanediamide
CID 59839930
(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-(carbamoylamino)pentanoic acid
CID 87281357

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-amino-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentyl]carbamic acid?
The IUPAC name of [(4S)-4-amino-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentyl]carbamic acid (CID 138591665) is [(4S)-4-amino-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentyl]carbamic acid.
What is the SMILES notation for [(4S)-4-amino-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentyl]carbamic acid?
The canonical SMILES for [(4S)-4-amino-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentyl]carbamic acid is CC(C)C[C@H](NC(=O)[C@@H](N)CCCNC(=O)O)C(N)=O.
What is the InChIKey of [(4S)-4-amino-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentyl]carbamic acid?
The InChIKey is BALCJCFDAGTBBO-IUCAKERBSA-N. The full InChI is InChI=1S/C12H24N4O4/c1-7(2)6-9(10(14)17)16-11(18)8(13)4-3-5-15-12(19)20/h7-9,15H,3-6,13H2,1-2H3,(H2,14,17)(H,16,18)(H,19,20)/t8-,9-/m0/s1.
What are the key properties of [(4S)-4-amino-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentyl]carbamic acid?
[(4S)-4-amino-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentyl]carbamic acid has a molecular weight of 288.35 g/mol, XLogP of -0.62, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-amino-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentyl]carbamic acid is sourced from PubChem (CID 138591665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).