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

C12H21N3O4 — CID 65363653

IUPAC(2S)-4-methyl-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)N1CCCNC(=O)C1)C(=O)O
InChIInChI=1S/C12H21N3O4/c1-8(2)6-9(11(17)18)14-12(19)15-5-3-4-13-10(16)7-15/h8-9H,3-7H2,1-2H3,(H,13,16)(H,14,19)(H,17,18)/t9-/m0/s1
InChIKeyZPYVEFSHRUCOHQ-VIFPVBQESA-N
MW271.32 g/mol
LogP0.02
Rot. Bonds4

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

(2S)-4-methyl-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]pentanoic acid (PubChem CID 65363653) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is (2S)-4-methyl-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]pentanoic acid
PubChem CID65363653
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name(2S)-4-methyl-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)N1CCCNC(=O)C1)C(=O)O
InChIInChI=1S/C12H21N3O4/c1-8(2)6-9(11(17)18)14-12(19)15-5-3-4-13-10(16)7-15/h8-9H,3-7H2,1-2H3,(H,13,16)(H,14,19)(H,17,18)/t9-/m0/s1
InChIKeyZPYVEFSHRUCOHQ-VIFPVBQESA-N
XLogP0.02
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Related Compounds

(2R)-4-hydroxy-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 107828142
(2R)-5-methoxy-5-oxo-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]pentanoic acid
CID 107828143
(2S)-4-hydroxy-2-[(3-oxopiperazine-1-carbonyl)amino]butanoic acid
CID 107825580
2-[(3-oxopiperazine-1-carbonyl)amino]propanoic acid
CID 61181300
5-amino-5-oxo-2-[(3-oxopiperazine-1-carbonyl)amino]pentanoic acid
CID 61181984
(2S)-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]-2-phenylacetic acid
CID 104899074
(2S)-2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]-4-methylpentanoic acid
CID 107405656
(2S)-2-[(3,3-dimethylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid
CID 78956516
4-methyl-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid
CID 62969212
2-[(3-hydroxypiperidine-1-carbonyl)amino]-4-methylpentanoic acid
CID 61438947
4-[3-(ethylamino)-2-methylpropanoyl]-1,4-diazepan-2-one
CID 65366124
(2R)-2-[(3,4-dimethylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid
CID 104874475

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]pentanoic acid (CID 65363653) is (2S)-4-methyl-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]pentanoic acid is CC(C)C[C@H](NC(=O)N1CCCNC(=O)C1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]pentanoic acid?
The InChIKey is ZPYVEFSHRUCOHQ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21N3O4/c1-8(2)6-9(11(17)18)14-12(19)15-5-3-4-13-10(16)7-15/h8-9H,3-7H2,1-2H3,(H,13,16)(H,14,19)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]pentanoic acid?
(2S)-4-methyl-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]pentanoic acid has a molecular weight of 271.32 g/mol, XLogP of 0.02, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 65363653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).