(2S)-4-amino-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-4-oxobutanoic acid

C11H18N4O5 — CID 102891177

IUPAC(2S)-4-amino-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-4-oxobutanoic acid
SMILESCN1CCCN(C(=O)N[C@@H](CC(N)=O)C(=O)O)CC1=O
InChIInChI=1S/C11H18N4O5/c1-14-3-2-4-15(6-9(14)17)11(20)13-7(10(18)19)5-8(12)16/h7H,2-6H2,1H3,(H2,12,16)(H,13,20)(H,18,19)/t7-/m0/s1
InChIKeyDLCJNVXVAIEKRL-ZETCQYMHSA-N
MW286.29 g/mol
LogP-1.81
Rot. Bonds4

About (2S)-4-amino-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-4-oxobutanoic acid

(2S)-4-amino-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-4-oxobutanoic acid (PubChem CID 102891177) has the molecular formula C11H18N4O5 and a molecular weight of 286.29 g/mol. Its IUPAC name is (2S)-4-amino-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-4-oxobutanoic acid
PubChem CID102891177
Molecular FormulaC11H18N4O5
Molecular Weight286.29 g/mol
Exact Mass286.13
IUPAC Name(2S)-4-amino-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-4-oxobutanoic acid
SMILESCN1CCCN(C(=O)N[C@@H](CC(N)=O)C(=O)O)CC1=O
InChIInChI=1S/C11H18N4O5/c1-14-3-2-4-15(6-9(14)17)11(20)13-7(10(18)19)5-8(12)16/h7H,2-6H2,1H3,(H2,12,16)(H,13,20)(H,18,19)/t7-/m0/s1
InChIKeyDLCJNVXVAIEKRL-ZETCQYMHSA-N
XLogP-1.81
TPSA133.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 5-1.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-4-amino-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-5-amino-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-5-oxopentanoic acid
CID 107831186
2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 102891217
(2R)-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 102891058
(2S)-4-amino-4-oxo-2-(piperidine-1-carbonylamino)butanoic acid
CID 63716218
2-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]butanoic acid
CID 64694323
(2S,3R)-3-hydroxy-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 102891279
(2S)-2-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]pentanedioic acid
CID 64695756
(2S)-3-cyclopropyl-2-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]propanoic acid
CID 112734917
(2R)-4-amino-2-(1,4-oxazepane-4-carbonylamino)-4-oxobutanoic acid
CID 107827630
(2R)-4-amino-2-[(3-hydroxy-3-methylpiperidine-1-carbonyl)amino]-4-oxobutanoic acid
CID 114005879
2,2-dimethyl-3-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid
CID 102891247
(2S)-4-amino-4-oxo-2-[(4-propan-2-ylpiperidine-1-carbonyl)amino]butanoic acid
CID 103500595

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-4-oxobutanoic acid (CID 102891177) is (2S)-4-amino-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-4-oxobutanoic acid is CN1CCCN(C(=O)N[C@@H](CC(N)=O)C(=O)O)CC1=O.
What is the InChIKey of (2S)-4-amino-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-4-oxobutanoic acid?
The InChIKey is DLCJNVXVAIEKRL-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H18N4O5/c1-14-3-2-4-15(6-9(14)17)11(20)13-7(10(18)19)5-8(12)16/h7H,2-6H2,1H3,(H2,12,16)(H,13,20)(H,18,19)/t7-/m0/s1.
What are the key properties of (2S)-4-amino-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-4-oxobutanoic acid?
(2S)-4-amino-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-4-oxobutanoic acid has a molecular weight of 286.29 g/mol, XLogP of -1.81, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 102891177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).