2-[2-carboxyethyl(1-phenylethyl)amino]-3-methylbutanoic acid

C16H23NO4 — CID 82328445

IUPAC2-[2-carboxyethyl(1-phenylethyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N(CCC(=O)O)C(C)c1ccccc1
InChIInChI=1S/C16H23NO4/c1-11(2)15(16(20)21)17(10-9-14(18)19)12(3)13-7-5-4-6-8-13/h4-8,11-12,15H,9-10H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyKQUGTLWHBOADPH-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.63
Rot. Bonds8

About 2-[2-carboxyethyl(1-phenylethyl)amino]-3-methylbutanoic acid

2-[2-carboxyethyl(1-phenylethyl)amino]-3-methylbutanoic acid (PubChem CID 82328445) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-[2-carboxyethyl(1-phenylethyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-carboxyethyl(1-phenylethyl)amino]-3-methylbutanoic acid
PubChem CID82328445
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name2-[2-carboxyethyl(1-phenylethyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N(CCC(=O)O)C(C)c1ccccc1
InChIInChI=1S/C16H23NO4/c1-11(2)15(16(20)21)17(10-9-14(18)19)12(3)13-7-5-4-6-8-13/h4-8,11-12,15H,9-10H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyKQUGTLWHBOADPH-UHFFFAOYSA-N
XLogP2.63
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-methylpropyl(1-phenylethyl)amino]propanoic acid
CID 82328958
3-[1-phenylethyl(propanoyl)amino]propanoic acid
CID 82323265
3-[benzoyl(1-phenylethyl)amino]propanoic acid
CID 82324526
3-[tert-butyl(2-phenylpropyl)amino]propanoic acid
CID 65058523
3-[1-naphthalen-2-ylethyl(propan-2-yl)amino]propanoic acid
CID 65057412
3-[cycloheptyl(1-phenylethyl)amino]propanoic acid
CID 82328438
3-[1-(3-bromophenyl)ethyl-propan-2-ylamino]propanoic acid
CID 65056761
2-[benzyl(propan-2-yl)amino]-3-methylbutanoic acid
CID 20993417
3-[2,2-diphenylethyl(methyl)amino]propanoic acid
CID 107292983
3-[carboxy-[carboxy(phenyl)methyl]amino]propanoic acid
CID 126650108
3-[butan-2-yl(1-phenylethyl)amino]-2-methylpropanoic acid
CID 82328455
3-[3-chloro-N-(1-phenylethyl)anilino]propanoic acid
CID 82318339

Frequently Asked Questions

What is the IUPAC name of 2-[2-carboxyethyl(1-phenylethyl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[2-carboxyethyl(1-phenylethyl)amino]-3-methylbutanoic acid (CID 82328445) is 2-[2-carboxyethyl(1-phenylethyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[2-carboxyethyl(1-phenylethyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[2-carboxyethyl(1-phenylethyl)amino]-3-methylbutanoic acid is CC(C)C(C(=O)O)N(CCC(=O)O)C(C)c1ccccc1.
What is the InChIKey of 2-[2-carboxyethyl(1-phenylethyl)amino]-3-methylbutanoic acid?
The InChIKey is KQUGTLWHBOADPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-11(2)15(16(20)21)17(10-9-14(18)19)12(3)13-7-5-4-6-8-13/h4-8,11-12,15H,9-10H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 2-[2-carboxyethyl(1-phenylethyl)amino]-3-methylbutanoic acid?
2-[2-carboxyethyl(1-phenylethyl)amino]-3-methylbutanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-carboxyethyl(1-phenylethyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 82328445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).