methyl (2S)-2-(azepane-2-carbonylamino)-4-methylpentanoate

C14H26N2O3 — CID 103954871

IUPACmethyl (2S)-2-(azepane-2-carbonylamino)-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)C1CCCCCN1
InChIInChI=1S/C14H26N2O3/c1-10(2)9-12(14(18)19-3)16-13(17)11-7-5-4-6-8-15-11/h10-12,15H,4-9H2,1-3H3,(H,16,17)/t11?,12-/m0/s1
InChIKeyOGGYIQNUAYQMKP-KIYNQFGBSA-N
MW270.37 g/mol
LogP1.22
Rot. Bonds5

About methyl (2S)-2-(azepane-2-carbonylamino)-4-methylpentanoate

methyl (2S)-2-(azepane-2-carbonylamino)-4-methylpentanoate (PubChem CID 103954871) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is methyl (2S)-2-(azepane-2-carbonylamino)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(azepane-2-carbonylamino)-4-methylpentanoate
PubChem CID103954871
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Namemethyl (2S)-2-(azepane-2-carbonylamino)-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)C1CCCCCN1
InChIInChI=1S/C14H26N2O3/c1-10(2)9-12(14(18)19-3)16-13(17)11-7-5-4-6-8-15-11/h10-12,15H,4-9H2,1-3H3,(H,16,17)/t11?,12-/m0/s1
InChIKeyOGGYIQNUAYQMKP-KIYNQFGBSA-N
XLogP1.22
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-4-methyl-2-[[(2S)-piperidine-2-carbonyl]amino]pentanoate
CID 68798809
methyl 2-[[(2S)-piperidine-2-carbonyl]amino]butanoate
CID 119709028
(2S)-4-methyl-2-(piperidine-2-carbonylamino)pentanoic acid
CID 61160577
methyl 3-methyl-2-[[(2S)-piperidine-2-carbonyl]amino]pentanoate
CID 104913149
(2R)-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 51387302
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)(15N)amino]-4-methyl-1-oxo(113C)pentan-2-yl]pyrrolidine-2-carboxamide
CID 10266003
methyl 3-phenyl-2-(piperidine-2-carbonylamino)propanoate;hydrochloride
CID 119290974
N-(5-methylhexan-2-yl)piperidine-2-carboxamide
CID 43579330
ethyl 2-(azepane-2-carbonylamino)propanoate
CID 64564630
N-(3-methylpentan-2-yl)azepane-2-carboxamide
CID 64564622
methyl 2-(pyrrolidine-2-carbonylamino)propanoate;hydrochloride
CID 119291009
methyl 3-[[(2R)-piperidine-2-carbonyl]amino]butanoate;hydrochloride
CID 119695157

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(azepane-2-carbonylamino)-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-(azepane-2-carbonylamino)-4-methylpentanoate (CID 103954871) is methyl (2S)-2-(azepane-2-carbonylamino)-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-(azepane-2-carbonylamino)-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-(azepane-2-carbonylamino)-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)C1CCCCCN1.
What is the InChIKey of methyl (2S)-2-(azepane-2-carbonylamino)-4-methylpentanoate?
The InChIKey is OGGYIQNUAYQMKP-KIYNQFGBSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-10(2)9-12(14(18)19-3)16-13(17)11-7-5-4-6-8-15-11/h10-12,15H,4-9H2,1-3H3,(H,16,17)/t11?,12-/m0/s1.
What are the key properties of methyl (2S)-2-(azepane-2-carbonylamino)-4-methylpentanoate?
methyl (2S)-2-(azepane-2-carbonylamino)-4-methylpentanoate has a molecular weight of 270.37 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(azepane-2-carbonylamino)-4-methylpentanoate is sourced from PubChem (CID 103954871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).