(2S)-5-amino-2-(azepane-2-carbonylamino)-5-oxopentanoic acid

C12H21N3O4 — CID 64564036

IUPAC(2S)-5-amino-2-(azepane-2-carbonylamino)-5-oxopentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)C1CCCCCN1)C(=O)O
InChIInChI=1S/C12H21N3O4/c13-10(16)6-5-9(12(18)19)15-11(17)8-4-2-1-3-7-14-8/h8-9,14H,1-7H2,(H2,13,16)(H,15,17)(H,18,19)/t8?,9-/m0/s1
InChIKeyUYPHNLCLFNMWDF-GKAPJAKFSA-N
MW271.32 g/mol
LogP-0.65
Rot. Bonds6

About (2S)-5-amino-2-(azepane-2-carbonylamino)-5-oxopentanoic acid

(2S)-5-amino-2-(azepane-2-carbonylamino)-5-oxopentanoic acid (PubChem CID 64564036) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is (2S)-5-amino-2-(azepane-2-carbonylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-(azepane-2-carbonylamino)-5-oxopentanoic acid
PubChem CID64564036
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name(2S)-5-amino-2-(azepane-2-carbonylamino)-5-oxopentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)C1CCCCCN1)C(=O)O
InChIInChI=1S/C12H21N3O4/c13-10(16)6-5-9(12(18)19)15-11(17)8-4-2-1-3-7-14-8/h8-9,14H,1-7H2,(H2,13,16)(H,15,17)(H,18,19)/t8?,9-/m0/s1
InChIKeyUYPHNLCLFNMWDF-GKAPJAKFSA-N
XLogP-0.65
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 5-0.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-5-amino-5-oxo-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoic acid
CID 107830274
5-amino-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-5-oxopentanoic acid
CID 18223693
(2S)-2-(pyrrolidine-2-carbonylamino)pentanedioic acid
CID 61159815
(2S)-6-amino-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid
CID 145457448
2-[[(2S)-piperidine-2-carbonyl]amino]pentanoic acid
CID 103869509
5-amino-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]-5-oxopentanoic acid
CID 18223642
(2R)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid
CID 103870279
3-hydroxy-2-[[(2R)-piperidine-2-carbonyl]amino]propanoic acid
CID 104913543
(2R)-5-methoxy-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 103870572
4-hydroxy-2-[[(2R)-pyrrolidine-2-carbonyl]amino]butanoic acid
CID 104901043
2-[[(2R)-piperidine-2-carbonyl]amino]butanoic acid
CID 104913581
(2S)-5-amino-2-[[(2S)-5-amino-2-[[2-[[(2S)-5-amino-5-oxo-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 71353098

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-(azepane-2-carbonylamino)-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-(azepane-2-carbonylamino)-5-oxopentanoic acid (CID 64564036) is (2S)-5-amino-2-(azepane-2-carbonylamino)-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-(azepane-2-carbonylamino)-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-(azepane-2-carbonylamino)-5-oxopentanoic acid is NC(=O)CC[C@H](NC(=O)C1CCCCCN1)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-(azepane-2-carbonylamino)-5-oxopentanoic acid?
The InChIKey is UYPHNLCLFNMWDF-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H21N3O4/c13-10(16)6-5-9(12(18)19)15-11(17)8-4-2-1-3-7-14-8/h8-9,14H,1-7H2,(H2,13,16)(H,15,17)(H,18,19)/t8?,9-/m0/s1.
What are the key properties of (2S)-5-amino-2-(azepane-2-carbonylamino)-5-oxopentanoic acid?
(2S)-5-amino-2-(azepane-2-carbonylamino)-5-oxopentanoic acid has a molecular weight of 271.32 g/mol, XLogP of -0.65, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-(azepane-2-carbonylamino)-5-oxopentanoic acid is sourced from PubChem (CID 64564036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).