1-[(2R)-2-amino-4-methylpentanoyl]azepane-2-carboxylic acid

C13H24N2O3 — CID 103871063

IUPAC1-[(2R)-2-amino-4-methylpentanoyl]azepane-2-carboxylic acid
SMILESCC(C)C[C@@H](N)C(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C13H24N2O3/c1-9(2)8-10(14)12(16)15-7-5-3-4-6-11(15)13(17)18/h9-11H,3-8,14H2,1-2H3,(H,17,18)/t10-,11?/m1/s1
InChIKeyCWTCSGYIQQQJNM-NFJWQWPMSA-N
MW256.35 g/mol
LogP1.22
Rot. Bonds4

About 1-[(2R)-2-amino-4-methylpentanoyl]azepane-2-carboxylic acid

1-[(2R)-2-amino-4-methylpentanoyl]azepane-2-carboxylic acid (PubChem CID 103871063) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 1-[(2R)-2-amino-4-methylpentanoyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2R)-2-amino-4-methylpentanoyl]azepane-2-carboxylic acid
PubChem CID103871063
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name1-[(2R)-2-amino-4-methylpentanoyl]azepane-2-carboxylic acid
SMILESCC(C)C[C@@H](N)C(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C13H24N2O3/c1-9(2)8-10(14)12(16)15-7-5-3-4-6-11(15)13(17)18/h9-11H,3-8,14H2,1-2H3,(H,17,18)/t10-,11?/m1/s1
InChIKeyCWTCSGYIQQQJNM-NFJWQWPMSA-N
XLogP1.22
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(2-amino-4-methylpentanoyl)piperidine-2-carboxylic acid
CID 66263387
(2S)-1-[(2S)-2-amino-4-methylpentanoyl]piperidine-2-carboxylic acid
CID 66263946
1-(2-aminopropanoyl)azepane-2-carboxylic acid
CID 64564461
1-[(2R)-2-aminopropanoyl]azepane-2-carboxylic acid
CID 78996683
1-(2-amino-3-methylbutanoyl)azepane-2-carboxylic acid
CID 64562703
1-(2-amino-4-carboxybutanoyl)azepane-2-carboxylic acid
CID 64889557
(2S)-2-amino-1-(2-ethylazepan-1-yl)-4-methylpentan-1-one
CID 103832803
(2R)-1-[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 145456526
1-[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18300051
(2S)-2-amino-1-[2-(hydroxymethyl)piperidin-1-yl]-4-methylpentan-1-one
CID 61155952
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 56960027
methyl 1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carboxylate;hydrochloride
CID 70062409

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-amino-4-methylpentanoyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[(2R)-2-amino-4-methylpentanoyl]azepane-2-carboxylic acid (CID 103871063) is 1-[(2R)-2-amino-4-methylpentanoyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[(2R)-2-amino-4-methylpentanoyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[(2R)-2-amino-4-methylpentanoyl]azepane-2-carboxylic acid is CC(C)C[C@@H](N)C(=O)N1CCCCCC1C(=O)O.
What is the InChIKey of 1-[(2R)-2-amino-4-methylpentanoyl]azepane-2-carboxylic acid?
The InChIKey is CWTCSGYIQQQJNM-NFJWQWPMSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-9(2)8-10(14)12(16)15-7-5-3-4-6-11(15)13(17)18/h9-11H,3-8,14H2,1-2H3,(H,17,18)/t10-,11?/m1/s1.
What are the key properties of 1-[(2R)-2-amino-4-methylpentanoyl]azepane-2-carboxylic acid?
1-[(2R)-2-amino-4-methylpentanoyl]azepane-2-carboxylic acid has a molecular weight of 256.35 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-amino-4-methylpentanoyl]azepane-2-carboxylic acid is sourced from PubChem (CID 103871063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).