3-[[(2S)-3-methoxybutan-2-yl]carbamoyl]benzoic acid

C13H17NO4 — CID 120700627

IUPAC3-[[(2S)-3-methoxybutan-2-yl]carbamoyl]benzoic acid
SMILESCOC(C)[C@H](C)NC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C13H17NO4/c1-8(9(2)18-3)14-12(15)10-5-4-6-11(7-10)13(16)17/h4-9H,1-3H3,(H,14,15)(H,16,17)/t8-,9?/m0/s1
InChIKeyGJHQVQKMQMHXGY-IENPIDJESA-N
MW251.28 g/mol
LogP1.54
Rot. Bonds5

About 3-[[(2S)-3-methoxybutan-2-yl]carbamoyl]benzoic acid

3-[[(2S)-3-methoxybutan-2-yl]carbamoyl]benzoic acid (PubChem CID 120700627) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-[[(2S)-3-methoxybutan-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[(2S)-3-methoxybutan-2-yl]carbamoyl]benzoic acid
PubChem CID120700627
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-[[(2S)-3-methoxybutan-2-yl]carbamoyl]benzoic acid
SMILESCOC(C)[C@H](C)NC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C13H17NO4/c1-8(9(2)18-3)14-12(15)10-5-4-6-11(7-10)13(16)17/h4-9H,1-3H3,(H,14,15)(H,16,17)/t8-,9?/m0/s1
InChIKeyGJHQVQKMQMHXGY-IENPIDJESA-N
XLogP1.54
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methoxybutan-2-ylcarbamoyl)benzoic acid
CID 64603087
3-[(1-amino-1-oxopropan-2-yl)carbamoyl]benzoic acid
CID 43545835
(2S)-2-[[3-[[(1S)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid
CID 40571628
3-[[(1R)-1-thiophen-2-ylethyl]carbamoyl]benzoic acid
CID 51704015
3-[[(1R)-1-(furan-2-yl)ethyl]carbamoyl]benzoic acid
CID 51704043
3-N-[(2R)-3-methylbutan-2-yl]benzene-1,3-dicarboxamide
CID 30827773
2-[2-ethoxy-4-[[(2S)-3-methoxybutan-2-yl]carbamoyl]phenoxy]acetic acid
CID 120700652
3-methyl-N-(3-methylbutan-2-yl)benzamide
CID 18712138
3-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 94665537
methyl (2R)-2-[(3-carbamoylbenzoyl)amino]propanoate
CID 113257904
(2S,3R)-2-[[3-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]benzoyl]amino]-3-hydroxybutanoic acid
CID 40571808
3-(1-pyridin-3-ylethylcarbamoyl)benzoic acid
CID 43523910

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-3-methoxybutan-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 3-[[(2S)-3-methoxybutan-2-yl]carbamoyl]benzoic acid (CID 120700627) is 3-[[(2S)-3-methoxybutan-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 3-[[(2S)-3-methoxybutan-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 3-[[(2S)-3-methoxybutan-2-yl]carbamoyl]benzoic acid is COC(C)[C@H](C)NC(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(2S)-3-methoxybutan-2-yl]carbamoyl]benzoic acid?
The InChIKey is GJHQVQKMQMHXGY-IENPIDJESA-N. The full InChI is InChI=1S/C13H17NO4/c1-8(9(2)18-3)14-12(15)10-5-4-6-11(7-10)13(16)17/h4-9H,1-3H3,(H,14,15)(H,16,17)/t8-,9?/m0/s1.
What are the key properties of 3-[[(2S)-3-methoxybutan-2-yl]carbamoyl]benzoic acid?
3-[[(2S)-3-methoxybutan-2-yl]carbamoyl]benzoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-3-methoxybutan-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 120700627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).