(2S)-2-(2-ethylhexylamino)-3-phenylpropanoic acid

C17H27NO2 — CID 68969533

IUPAC(2S)-2-(2-ethylhexylamino)-3-phenylpropanoic acid
SMILESCCCCC(CC)CN[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H27NO2/c1-3-5-9-14(4-2)13-18-16(17(19)20)12-15-10-7-6-8-11-15/h6-8,10-11,14,16,18H,3-5,9,12-13H2,1-2H3,(H,19,20)/t14?,16-/m0/s1
InChIKeyHMLRTPJVHROBDL-WMCAAGNKSA-N
MW277.41 g/mol
LogP3.49
Rot. Bonds10

About (2S)-2-(2-ethylhexylamino)-3-phenylpropanoic acid

(2S)-2-(2-ethylhexylamino)-3-phenylpropanoic acid (PubChem CID 68969533) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is (2S)-2-(2-ethylhexylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-ethylhexylamino)-3-phenylpropanoic acid
PubChem CID68969533
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name(2S)-2-(2-ethylhexylamino)-3-phenylpropanoic acid
SMILESCCCCC(CC)CN[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H27NO2/c1-3-5-9-14(4-2)13-18-16(17(19)20)12-15-10-7-6-8-11-15/h6-8,10-11,14,16,18H,3-5,9,12-13H2,1-2H3,(H,19,20)/t14?,16-/m0/s1
InChIKeyHMLRTPJVHROBDL-WMCAAGNKSA-N
XLogP3.49
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-2-(2-ethylhexylamino)-3-phenylpropanoic 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

2-(pentylamino)-3-phenylpropanoic acid;hydrate
CID 175282297
(2R)-3-phenyl-2-(2-phenylbutylamino)propanoic acid
CID 122037987
(2S)-2-(2-ethylhexylamino)pentanedioic acid
CID 87572097
2-(hexan-2-ylcarbamoylamino)-3-phenylpropanoic acid
CID 62201005
2-benzyl-4-ethyl-N-propan-2-yloctan-1-amine
CID 63496720
(2R)-2-(benzylamino)hexanoic acid
CID 129366307
2-benzyl-N-propan-2-ylhexan-1-amine
CID 62528462
2-(1-phenylpropan-2-ylamino)hexanoic acid
CID 103250487
(2R)-2-[(2-methyl-4-phenylbutyl)amino]-3-phenylpropanoic acid
CID 120511517
N-(2-ethylhexyl)-3-phenylpropanamide
CID 3261802
2-(1-phenylpentan-2-ylamino)hexanoic acid
CID 122039601
(2R)-N-benzyl-2-ethylhexan-1-amine
CID 11651454

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-ethylhexylamino)-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-(2-ethylhexylamino)-3-phenylpropanoic acid (CID 68969533) is (2S)-2-(2-ethylhexylamino)-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-(2-ethylhexylamino)-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-(2-ethylhexylamino)-3-phenylpropanoic acid is CCCCC(CC)CN[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(2-ethylhexylamino)-3-phenylpropanoic acid?
The InChIKey is HMLRTPJVHROBDL-WMCAAGNKSA-N. The full InChI is InChI=1S/C17H27NO2/c1-3-5-9-14(4-2)13-18-16(17(19)20)12-15-10-7-6-8-11-15/h6-8,10-11,14,16,18H,3-5,9,12-13H2,1-2H3,(H,19,20)/t14?,16-/m0/s1.
What are the key properties of (2S)-2-(2-ethylhexylamino)-3-phenylpropanoic acid?
(2S)-2-(2-ethylhexylamino)-3-phenylpropanoic acid has a molecular weight of 277.41 g/mol, XLogP of 3.49, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-ethylhexylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 68969533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).