(2S)-4-ethyl-2-(phenylmethoxycarbonylamino)hexanoic acid

C16H23NO4 — CID 68714310

IUPAC(2S)-4-ethyl-2-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCCC(CC)C[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C16H23NO4/c1-3-12(4-2)10-14(15(18)19)17-16(20)21-11-13-8-6-5-7-9-13/h5-9,12,14H,3-4,10-11H2,1-2H3,(H,17,20)(H,18,19)/t14-/m0/s1
InChIKeyVWCJQCPVWIBOJV-AWEZNQCLSA-N
MW293.36 g/mol
LogP3.19
Rot. Bonds8

About (2S)-4-ethyl-2-(phenylmethoxycarbonylamino)hexanoic acid

(2S)-4-ethyl-2-(phenylmethoxycarbonylamino)hexanoic acid (PubChem CID 68714310) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (2S)-4-ethyl-2-(phenylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-4-ethyl-2-(phenylmethoxycarbonylamino)hexanoic acid
PubChem CID68714310
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(2S)-4-ethyl-2-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCCC(CC)C[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C16H23NO4/c1-3-12(4-2)10-14(15(18)19)17-16(20)21-11-13-8-6-5-7-9-13/h5-9,12,14H,3-4,10-11H2,1-2H3,(H,17,20)(H,18,19)/t14-/m0/s1
InChIKeyVWCJQCPVWIBOJV-AWEZNQCLSA-N
XLogP3.19
TPSA75.63 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 ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-4-ethyl-2-(phenylmethoxycarbonylamino)hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-5-fluoro-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 129068001
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 59254472
2-(methylaminomethyl)-4-(phenylmethoxycarbonylamino)pentanedioic acid
CID 174501660
4-bromo-2-(phenylmethoxycarbonylamino)octanoic acid
CID 67840637
(2S,4R)-4-fluoro-5-(methylamino)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 167729604
(2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11747521
benzyl N-[(3R)-2-methylpent-1-en-3-yl]carbamate
CID 89365445
(2S)-4-ethoxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 129369915
4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
CID 70145371
(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 69153218
(2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 143421754

Frequently Asked Questions

What is the IUPAC name of (2S)-4-ethyl-2-(phenylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of (2S)-4-ethyl-2-(phenylmethoxycarbonylamino)hexanoic acid (CID 68714310) is (2S)-4-ethyl-2-(phenylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for (2S)-4-ethyl-2-(phenylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for (2S)-4-ethyl-2-(phenylmethoxycarbonylamino)hexanoic acid is CCC(CC)C[C@H](NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-4-ethyl-2-(phenylmethoxycarbonylamino)hexanoic acid?
The InChIKey is VWCJQCPVWIBOJV-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23NO4/c1-3-12(4-2)10-14(15(18)19)17-16(20)21-11-13-8-6-5-7-9-13/h5-9,12,14H,3-4,10-11H2,1-2H3,(H,17,20)(H,18,19)/t14-/m0/s1.
What are the key properties of (2S)-4-ethyl-2-(phenylmethoxycarbonylamino)hexanoic acid?
(2S)-4-ethyl-2-(phenylmethoxycarbonylamino)hexanoic acid has a molecular weight of 293.36 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-ethyl-2-(phenylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 68714310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).