(2S)-2-[(4-methylazepane-1-carbonyl)amino]pentanoic acid

C13H24N2O3 — CID 107566997

IUPAC(2S)-2-[(4-methylazepane-1-carbonyl)amino]pentanoic acid
SMILESCCC[C@H](NC(=O)N1CCCC(C)CC1)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-3-5-11(12(16)17)14-13(18)15-8-4-6-10(2)7-9-15/h10-11H,3-9H2,1-2H3,(H,14,18)(H,16,17)/t10?,11-/m0/s1
InChIKeyGFOPAHGGJPTNJV-DTIOYNMSSA-N
MW256.35 g/mol
LogP2.07
Rot. Bonds4

About (2S)-2-[(4-methylazepane-1-carbonyl)amino]pentanoic acid

(2S)-2-[(4-methylazepane-1-carbonyl)amino]pentanoic acid (PubChem CID 107566997) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is (2S)-2-[(4-methylazepane-1-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-methylazepane-1-carbonyl)amino]pentanoic acid
PubChem CID107566997
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name(2S)-2-[(4-methylazepane-1-carbonyl)amino]pentanoic acid
SMILESCCC[C@H](NC(=O)N1CCCC(C)CC1)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-3-5-11(12(16)17)14-13(18)15-8-4-6-10(2)7-9-15/h10-11H,3-9H2,1-2H3,(H,14,18)(H,16,17)/t10?,11-/m0/s1
InChIKeyGFOPAHGGJPTNJV-DTIOYNMSSA-N
XLogP2.07
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-4-hydroxy-2-[(4-methylazepane-1-carbonyl)amino]butanoic acid
CID 114005640
(2R)-2-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]pentanoic acid
CID 107566112
5-amino-2-[(4-methylpiperidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 61188573
(2S)-2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]pentanoic acid
CID 107566616
(2R)-2-[(3-carbamoylpiperidine-1-carbonyl)amino]pentanoic acid
CID 107566036
(2R)-3-hydroxy-2-[(4-methylpiperidine-1-carbonyl)amino]propanoic acid
CID 80750387
3-hydroxy-2-[(4-methylpiperidine-1-carbonyl)amino]propanoic acid
CID 61188214
5-methoxy-2-[(4-methylpiperidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 82787410
(2S)-5-ethoxy-2-[(4-methylpiperidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 107039349
2-[(4-methoxycarbonylpiperidine-1-carbonyl)amino]pentanoic acid
CID 61193645
(2S)-2-[[4-(methylcarbamoyl)piperidine-1-carbonyl]amino]pentanoic acid
CID 107566429
(2R)-2-[[3-(methylaminomethyl)piperidine-1-carbonyl]amino]pentanoic acid
CID 107566360

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methylazepane-1-carbonyl)amino]pentanoic acid?
The IUPAC name of (2S)-2-[(4-methylazepane-1-carbonyl)amino]pentanoic acid (CID 107566997) is (2S)-2-[(4-methylazepane-1-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[(4-methylazepane-1-carbonyl)amino]pentanoic acid?
The canonical SMILES for (2S)-2-[(4-methylazepane-1-carbonyl)amino]pentanoic acid is CCC[C@H](NC(=O)N1CCCC(C)CC1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-methylazepane-1-carbonyl)amino]pentanoic acid?
The InChIKey is GFOPAHGGJPTNJV-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-3-5-11(12(16)17)14-13(18)15-8-4-6-10(2)7-9-15/h10-11H,3-9H2,1-2H3,(H,14,18)(H,16,17)/t10?,11-/m0/s1.
What are the key properties of (2S)-2-[(4-methylazepane-1-carbonyl)amino]pentanoic acid?
(2S)-2-[(4-methylazepane-1-carbonyl)amino]pentanoic acid has a molecular weight of 256.35 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methylazepane-1-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 107566997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).