[(2S)-2-[[1-(carboxyamino)-4-(1-oxopropan-2-ylamino)butyl]amino]propanoyl]carbamic acid

C12H22N4O6 — CID 87388623

IUPAC[(2S)-2-[[1-(carboxyamino)-4-(1-oxopropan-2-ylamino)butyl]amino]propanoyl]carbamic acid
SMILESCC(C=O)NCCCC(NC(=O)O)N[C@@H](C)C(=O)NC(=O)O
InChIInChI=1S/C12H22N4O6/c1-7(6-17)13-5-3-4-9(15-11(19)20)14-8(2)10(18)16-12(21)22/h6-9,13-15H,3-5H2,1-2H3,(H,16,18)(H,19,20)(H,21,22)/t7?,8-,9?/m0/s1
InChIKeyJHRPBSBGURQQKF-MGURRDGZSA-N
MW318.33 g/mol
LogP-0.69
Rot. Bonds10

About [(2S)-2-[[1-(carboxyamino)-4-(1-oxopropan-2-ylamino)butyl]amino]propanoyl]carbamic acid

[(2S)-2-[[1-(carboxyamino)-4-(1-oxopropan-2-ylamino)butyl]amino]propanoyl]carbamic acid (PubChem CID 87388623) has the molecular formula C12H22N4O6 and a molecular weight of 318.33 g/mol. Its IUPAC name is [(2S)-2-[[1-(carboxyamino)-4-(1-oxopropan-2-ylamino)butyl]amino]propanoyl]carbamic acid.

Molecular Properties

Compound Name[(2S)-2-[[1-(carboxyamino)-4-(1-oxopropan-2-ylamino)butyl]amino]propanoyl]carbamic acid
PubChem CID87388623
Molecular FormulaC12H22N4O6
Molecular Weight318.33 g/mol
Exact Mass318.15
IUPAC Name[(2S)-2-[[1-(carboxyamino)-4-(1-oxopropan-2-ylamino)butyl]amino]propanoyl]carbamic acid
SMILESCC(C=O)NCCCC(NC(=O)O)N[C@@H](C)C(=O)NC(=O)O
InChIInChI=1S/C12H22N4O6/c1-7(6-17)13-5-3-4-9(15-11(19)20)14-8(2)10(18)16-12(21)22/h6-9,13-15H,3-5H2,1-2H3,(H,16,18)(H,19,20)(H,21,22)/t7?,8-,9?/m0/s1
InChIKeyJHRPBSBGURQQKF-MGURRDGZSA-N
XLogP-0.69
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.33
LogP ≤ 5-0.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-[[1-(carboxyamino)-16-(1-oxopropan-2-ylamino)hexadecyl]amino]propanoyl]carbamic acid
CID 87389038
[(2S)-2-[[1-(carboxyamino)-6-(1-oxopropan-2-ylamino)hexyl]amino]propanoyl]carbamic acid
CID 87388641
[(2S)-2-[[1-(carboxyamino)-4-[(3-methyl-1-oxobutan-2-yl)amino]butyl]amino]-3-methylbutanoyl]carbamic acid
CID 87388304
[1-[[(2S)-1-(carboxyamino)-3-methyl-1-oxobutan-2-yl]amino]-5-[(3-methyl-1-oxobutan-2-yl)amino]pentyl]carbamic acid
CID 87388907
[(3S)-3-benzyl-2-[[(2S)-1-(carboxyamino)-1-oxopropan-2-yl]amino]-11-(1-oxopropan-2-ylamino)-1-phenylundecan-2-yl]carbamic acid
CID 87387345
[(2S)-2-[[1-(carboxyamino)-16-[(1-oxo-3-phenylpropan-2-yl)amino]hexadecyl]amino]-3-phenylpropanoyl]carbamic acid
CID 87388792
ethane;N-(1-oxopropan-2-yl)-2-(propylamino)propanamide
CID 142449079
5-(ethylamino)pentan-2-ylcarbamic acid
CID 87840492
2-amino-5-(1-carboxyethylamino)pentanoic acid
CID 22057595
7-(carboxyamino)octan-2-ylcarbamic acid
CID 146545695
N-[6-(but-3-en-2-ylamino)-2-oxohexan-3-yl]-3-methyl-2-prop-1-en-2-ylpentanamide
CID 90810209
2-acetamido-N-[1-oxo-1-(1-oxopropan-2-ylamino)propan-2-yl]propanamide
CID 163702587

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[1-(carboxyamino)-4-(1-oxopropan-2-ylamino)butyl]amino]propanoyl]carbamic acid?
The IUPAC name of [(2S)-2-[[1-(carboxyamino)-4-(1-oxopropan-2-ylamino)butyl]amino]propanoyl]carbamic acid (CID 87388623) is [(2S)-2-[[1-(carboxyamino)-4-(1-oxopropan-2-ylamino)butyl]amino]propanoyl]carbamic acid.
What is the SMILES notation for [(2S)-2-[[1-(carboxyamino)-4-(1-oxopropan-2-ylamino)butyl]amino]propanoyl]carbamic acid?
The canonical SMILES for [(2S)-2-[[1-(carboxyamino)-4-(1-oxopropan-2-ylamino)butyl]amino]propanoyl]carbamic acid is CC(C=O)NCCCC(NC(=O)O)N[C@@H](C)C(=O)NC(=O)O.
What is the InChIKey of [(2S)-2-[[1-(carboxyamino)-4-(1-oxopropan-2-ylamino)butyl]amino]propanoyl]carbamic acid?
The InChIKey is JHRPBSBGURQQKF-MGURRDGZSA-N. The full InChI is InChI=1S/C12H22N4O6/c1-7(6-17)13-5-3-4-9(15-11(19)20)14-8(2)10(18)16-12(21)22/h6-9,13-15H,3-5H2,1-2H3,(H,16,18)(H,19,20)(H,21,22)/t7?,8-,9?/m0/s1.
What are the key properties of [(2S)-2-[[1-(carboxyamino)-4-(1-oxopropan-2-ylamino)butyl]amino]propanoyl]carbamic acid?
[(2S)-2-[[1-(carboxyamino)-4-(1-oxopropan-2-ylamino)butyl]amino]propanoyl]carbamic acid has a molecular weight of 318.33 g/mol, XLogP of -0.69, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[1-(carboxyamino)-4-(1-oxopropan-2-ylamino)butyl]amino]propanoyl]carbamic acid is sourced from PubChem (CID 87388623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).