(2S)-5-amino-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]-5-oxopentanoic acid

C12H21N3O5 — CID 62968335

IUPAC(2S)-5-amino-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]-5-oxopentanoic acid
SMILESCC1CN(C(=O)N[C@@H](CCC(N)=O)C(=O)O)CCCO1
InChIInChI=1S/C12H21N3O5/c1-8-7-15(5-2-6-20-8)12(19)14-9(11(17)18)3-4-10(13)16/h8-9H,2-7H2,1H3,(H2,13,16)(H,14,19)(H,17,18)/t8?,9-/m0/s1
InChIKeyHHFMYMNJIIYMFM-GKAPJAKFSA-N
MW287.32 g/mol
LogP-0.47
Rot. Bonds5

About (2S)-5-amino-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]-5-oxopentanoic acid

(2S)-5-amino-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]-5-oxopentanoic acid (PubChem CID 62968335) has the molecular formula C12H21N3O5 and a molecular weight of 287.32 g/mol. Its IUPAC name is (2S)-5-amino-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]-5-oxopentanoic acid
PubChem CID62968335
Molecular FormulaC12H21N3O5
Molecular Weight287.32 g/mol
Exact Mass287.15
IUPAC Name(2S)-5-amino-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]-5-oxopentanoic acid
SMILESCC1CN(C(=O)N[C@@H](CCC(N)=O)C(=O)O)CCCO1
InChIInChI=1S/C12H21N3O5/c1-8-7-15(5-2-6-20-8)12(19)14-9(11(17)18)3-4-10(13)16/h8-9H,2-7H2,1H3,(H2,13,16)(H,14,19)(H,17,18)/t8?,9-/m0/s1
InChIKeyHHFMYMNJIIYMFM-GKAPJAKFSA-N
XLogP-0.47
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-5-amino-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]-5-oxopentanoic acid with MolForge

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Related Compounds

(2R)-5-methoxy-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]-5-oxopentanoic acid
CID 107827626
4-methyl-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid
CID 62967106
(2S)-5-amino-2-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]-5-oxopentanoic acid
CID 104959619
(2R)-5-amino-2-[(3-aminopiperidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 107830632
5-amino-2-[(4-methylpiperidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 61188573
(2S)-5-amino-2-[(3-ethylpiperidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 61200860
5-amino-2-[(2,5-dimethylmorpholine-4-carbonyl)amino]-5-oxopentanoic acid
CID 61201292
(2R)-5-amino-2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 107831204
(2S)-5-amino-2-[(3-methoxypiperidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 102962992
2-methyl-1,4-oxazepane-4-carbohydrazide
CID 62968526
(2S)-5-amino-2-[(3-ethyl-4-methylpiperazine-1-carbonyl)amino]-5-oxopentanoic acid
CID 63615693
(2S)-5-amino-2-[(3-ethylpyrrolidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 113418287

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]-5-oxopentanoic acid (CID 62968335) is (2S)-5-amino-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]-5-oxopentanoic acid is CC1CN(C(=O)N[C@@H](CCC(N)=O)C(=O)O)CCCO1.
What is the InChIKey of (2S)-5-amino-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]-5-oxopentanoic acid?
The InChIKey is HHFMYMNJIIYMFM-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H21N3O5/c1-8-7-15(5-2-6-20-8)12(19)14-9(11(17)18)3-4-10(13)16/h8-9H,2-7H2,1H3,(H2,13,16)(H,14,19)(H,17,18)/t8?,9-/m0/s1.
What are the key properties of (2S)-5-amino-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]-5-oxopentanoic acid has a molecular weight of 287.32 g/mol, XLogP of -0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 62968335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).