2-methyl-4-(phenoxycarbonylamino)butanoic acid

C12H15NO4 — CID 80540498

IUPAC2-methyl-4-(phenoxycarbonylamino)butanoic acid
SMILESCC(CCNC(=O)Oc1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO4/c1-9(11(14)15)7-8-13-12(16)17-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,16)(H,14,15)
InChIKeyIGNAYKKVBLKHCW-UHFFFAOYSA-N
MW237.26 g/mol
LogP1.89
Rot. Bonds5

About 2-methyl-4-(phenoxycarbonylamino)butanoic acid

2-methyl-4-(phenoxycarbonylamino)butanoic acid (PubChem CID 80540498) has the molecular formula C12H15NO4 and a molecular weight of 237.26 g/mol. Its IUPAC name is 2-methyl-4-(phenoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-(phenoxycarbonylamino)butanoic acid
PubChem CID80540498
Molecular FormulaC12H15NO4
Molecular Weight237.26 g/mol
Exact Mass237.10
IUPAC Name2-methyl-4-(phenoxycarbonylamino)butanoic acid
SMILESCC(CCNC(=O)Oc1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO4/c1-9(11(14)15)7-8-13-12(16)17-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,16)(H,14,15)
InChIKeyIGNAYKKVBLKHCW-UHFFFAOYSA-N
XLogP1.89
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

phenyl N-(2-hydroxyethyl)carbamate
CID 10932043
phenyl N-(2-methylsulfanylpropyl)carbamate
CID 115759417
4-(methoxycarbonylamino)-2-methylbutanoic acid
CID 80540364
phenyl N-(3-methyl-2-propan-2-ylbutyl)carbamate
CID 102908400
phenyl N-[2-(ethylamino)ethyl]carbamate
CID 62663322
phenyl N-(2-methylsulfanylethyl)carbamate
CID 60637251
2-(phenoxycarbonylamino)ethyl methanesulfonate
CID 87999644
phenyl N-(2-phenylethyl)carbamate
CID 12632743
2-hydroxy-3-(phenoxycarbonylamino)propanoic acid
CID 66167293
phenyl N-(3-methoxypropyl)carbamate
CID 60636020
4-[(2-hydroxy-2-phenylacetyl)amino]-2-methylbutanoic acid
CID 80539222
phenyl N-[1-oxo-1-(propylamino)propan-2-yl]carbamate
CID 60659612

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(phenoxycarbonylamino)butanoic acid?
The IUPAC name of 2-methyl-4-(phenoxycarbonylamino)butanoic acid (CID 80540498) is 2-methyl-4-(phenoxycarbonylamino)butanoic acid.
What is the SMILES notation for 2-methyl-4-(phenoxycarbonylamino)butanoic acid?
The canonical SMILES for 2-methyl-4-(phenoxycarbonylamino)butanoic acid is CC(CCNC(=O)Oc1ccccc1)C(=O)O.
What is the InChIKey of 2-methyl-4-(phenoxycarbonylamino)butanoic acid?
The InChIKey is IGNAYKKVBLKHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-9(11(14)15)7-8-13-12(16)17-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,16)(H,14,15).
What are the key properties of 2-methyl-4-(phenoxycarbonylamino)butanoic acid?
2-methyl-4-(phenoxycarbonylamino)butanoic acid has a molecular weight of 237.26 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(phenoxycarbonylamino)butanoic acid is sourced from PubChem (CID 80540498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).