(2S)-3,3-dimethyl-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid

C12H21N3O4 — CID 63004124

IUPAC(2S)-3,3-dimethyl-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid
SMILESCC(C)(C)[C@H](NC(=O)N1CCNC(=O)CC1)C(=O)O
InChIInChI=1S/C12H21N3O4/c1-12(2,3)9(10(17)18)14-11(19)15-6-4-8(16)13-5-7-15/h9H,4-7H2,1-3H3,(H,13,16)(H,14,19)(H,17,18)/t9-/m1/s1
InChIKeyCAUGKZYXTBGVFW-SECBINFHSA-N
MW271.32 g/mol
LogP0.02
Rot. Bonds2

About (2S)-3,3-dimethyl-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid

(2S)-3,3-dimethyl-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid (PubChem CID 63004124) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid
PubChem CID63004124
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name(2S)-3,3-dimethyl-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid
SMILESCC(C)(C)[C@H](NC(=O)N1CCNC(=O)CC1)C(=O)O
InChIInChI=1S/C12H21N3O4/c1-12(2,3)9(10(17)18)14-11(19)15-6-4-8(16)13-5-7-15/h9H,4-7H2,1-3H3,(H,13,16)(H,14,19)(H,17,18)/t9-/m1/s1
InChIKeyCAUGKZYXTBGVFW-SECBINFHSA-N
XLogP0.02
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
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)-3,3-dimethyl-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid with MolForge

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Related Compounds

5-oxo-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 60968905
2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]pentanoic acid
CID 63004650
3,3-dimethyl-2-(pyrrolidine-1-carbonylamino)butanoic acid
CID 61187859
3,3-dimethyl-2-(piperidine-1-carbonylamino)butanoic acid
CID 61181637
(2S)-2-(azepane-1-carbonylamino)-3,3-dimethylbutanoic acid
CID 61188548
(2S)-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]hexanoic acid
CID 107146054
3-methyl-3-[(5-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 64699564
2-[[(5-oxo-1,4-diazepane-1-carbonyl)amino]methyl]butanoic acid
CID 65226302
(2S)-2-[(4,4-dimethylpiperidine-1-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 62931543
(2R)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonylamino)-3,3-dimethylbutanoic acid
CID 103927461
2-(8-azaspiro[4.5]decane-8-carbonylamino)-3,3-dimethylbutanoic acid
CID 63162376
5-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,4-diazepane-1-carboxamide
CID 95977879

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid (CID 63004124) is (2S)-3,3-dimethyl-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid is CC(C)(C)[C@H](NC(=O)N1CCNC(=O)CC1)C(=O)O.
What is the InChIKey of (2S)-3,3-dimethyl-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid?
The InChIKey is CAUGKZYXTBGVFW-SECBINFHSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-12(2,3)9(10(17)18)14-11(19)15-6-4-8(16)13-5-7-15/h9H,4-7H2,1-3H3,(H,13,16)(H,14,19)(H,17,18)/t9-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid?
(2S)-3,3-dimethyl-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid has a molecular weight of 271.32 g/mol, XLogP of 0.02, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid is sourced from PubChem (CID 63004124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).