2-(cycloheptanecarbonylamino)-3-methoxypropanoic acid

C12H21NO4 — CID 81077203

IUPAC2-(cycloheptanecarbonylamino)-3-methoxypropanoic acid
SMILESCOCC(NC(=O)C1CCCCCC1)C(=O)O
InChIInChI=1S/C12H21NO4/c1-17-8-10(12(15)16)13-11(14)9-6-4-2-3-5-7-9/h9-10H,2-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyKKVFKFPBBAMIKR-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.17
Rot. Bonds5

About 2-(cycloheptanecarbonylamino)-3-methoxypropanoic acid

2-(cycloheptanecarbonylamino)-3-methoxypropanoic acid (PubChem CID 81077203) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 2-(cycloheptanecarbonylamino)-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-(cycloheptanecarbonylamino)-3-methoxypropanoic acid
PubChem CID81077203
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name2-(cycloheptanecarbonylamino)-3-methoxypropanoic acid
SMILESCOCC(NC(=O)C1CCCCCC1)C(=O)O
InChIInChI=1S/C12H21NO4/c1-17-8-10(12(15)16)13-11(14)9-6-4-2-3-5-7-9/h9-10H,2-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyKKVFKFPBBAMIKR-UHFFFAOYSA-N
XLogP1.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cycloheptanecarbonylamino)-4-methoxybutanoic acid
CID 55091388
2-(cycloheptanecarbonylamino)-5-methoxypentanoic acid
CID 81077074
2-[3-(cyclopentanecarbonylamino)propanoylamino]-3-methoxypropanoic acid
CID 81076784
2-[(1-carbamoylpiperidine-3-carbonyl)amino]-3-methoxypropanoic acid
CID 81077471
2-(cyclooctanecarbonylamino)-4-methylpentanoic acid
CID 65018915
(2S)-2-(cycloheptanecarbonylamino)-4-methylpentanoic acid
CID 22872515
N-(1-bromo-3-methoxypropan-2-yl)cycloheptanecarboxamide
CID 106184471
2-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-3-methoxypropanoic acid
CID 81078985
methyl 3-amino-2-(cyclohexanecarbonylamino)propanoate
CID 166727828
(2S)-2-(cyclohexanecarbonylamino)-4-methylsulfanylbutanoic acid
CID 40617599
2-(azepane-1-carbonylamino)-3-methoxypropanoic acid
CID 81077084
N-(1-chloro-3-methoxypropan-2-yl)cyclopentanecarboxamide
CID 106182857

Frequently Asked Questions

What is the IUPAC name of 2-(cycloheptanecarbonylamino)-3-methoxypropanoic acid?
The IUPAC name of 2-(cycloheptanecarbonylamino)-3-methoxypropanoic acid (CID 81077203) is 2-(cycloheptanecarbonylamino)-3-methoxypropanoic acid.
What is the SMILES notation for 2-(cycloheptanecarbonylamino)-3-methoxypropanoic acid?
The canonical SMILES for 2-(cycloheptanecarbonylamino)-3-methoxypropanoic acid is COCC(NC(=O)C1CCCCCC1)C(=O)O.
What is the InChIKey of 2-(cycloheptanecarbonylamino)-3-methoxypropanoic acid?
The InChIKey is KKVFKFPBBAMIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-17-8-10(12(15)16)13-11(14)9-6-4-2-3-5-7-9/h9-10H,2-8H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-(cycloheptanecarbonylamino)-3-methoxypropanoic acid?
2-(cycloheptanecarbonylamino)-3-methoxypropanoic acid has a molecular weight of 243.30 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cycloheptanecarbonylamino)-3-methoxypropanoic acid is sourced from PubChem (CID 81077203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).