(2S)-2-anilino-3-[4-[3-[(phenacylamino)methyl]phenyl]phenyl]propanoic acid

C30H28N2O3 — CID 141088901

IUPAC(2S)-2-anilino-3-[4-[3-[(phenacylamino)methyl]phenyl]phenyl]propanoic acid
SMILESO=C(CNCc1cccc(-c2ccc(C[C@H](Nc3ccccc3)C(=O)O)cc2)c1)c1ccccc1
InChIInChI=1S/C30H28N2O3/c33-29(25-9-3-1-4-10-25)21-31-20-23-8-7-11-26(18-23)24-16-14-22(15-17-24)19-28(30(34)35)32-27-12-5-2-6-13-27/h1-18,28,31-32H,19-21H2,(H,34,35)/t28-/m0/s1
InChIKeyZLWUBFTXQYJCFC-NDEPHWFRSA-N
MW464.57 g/mol
LogP5.43
Rot. Bonds11

About (2S)-2-anilino-3-[4-[3-[(phenacylamino)methyl]phenyl]phenyl]propanoic acid

(2S)-2-anilino-3-[4-[3-[(phenacylamino)methyl]phenyl]phenyl]propanoic acid (PubChem CID 141088901) has the molecular formula C30H28N2O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is (2S)-2-anilino-3-[4-[3-[(phenacylamino)methyl]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-anilino-3-[4-[3-[(phenacylamino)methyl]phenyl]phenyl]propanoic acid
PubChem CID141088901
Molecular FormulaC30H28N2O3
Molecular Weight464.57 g/mol
Exact Mass464.21
IUPAC Name(2S)-2-anilino-3-[4-[3-[(phenacylamino)methyl]phenyl]phenyl]propanoic acid
SMILESO=C(CNCc1cccc(-c2ccc(C[C@H](Nc3ccccc3)C(=O)O)cc2)c1)c1ccccc1
InChIInChI=1S/C30H28N2O3/c33-29(25-9-3-1-4-10-25)21-31-20-23-8-7-11-26(18-23)24-16-14-22(15-17-24)19-28(30(34)35)32-27-12-5-2-6-13-27/h1-18,28,31-32H,19-21H2,(H,34,35)/t28-/m0/s1
InChIKeyZLWUBFTXQYJCFC-NDEPHWFRSA-N
XLogP5.43
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-anilino-3-[4-[3-[(phenacylamino)methyl]phenyl]phenyl]propanoic acid with MolForge

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Related Compounds

N-[3-[(phenacylamino)methyl]phenyl]formamide
CID 58789041
2-(3-bromoanilino)-3-phenylpropanoic acid
CID 54890868
(2S)-2-[[3-(4-ethylphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717530
(2R)-2-(benzylamino)-3-(4-phenylphenyl)propanoic acid
CID 121475383
2-(methylamino)-3-(3-phenylphenyl)propanoic acid
CID 59021845
(2S)-2-anilino-3-(4-cyanophenyl)propanoic acid
CID 164898714
2-[3-[4-[(2-fluorophenyl)methoxy]phenyl]anilino]-3-phenylpropanoic acid
CID 58629332
(2S)-2-(2-benzoylanilino)-3-[4-[3-[benzylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
CID 68643248
(2S)-2-[[3-(4-methylsulfonylphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717714
2-[(2-chlorobenzoyl)amino]-3-[4-[3-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]phenyl]propanoic acid
CID 22888761
2-[(4-oxo-4-phenylbutanoyl)amino]-3-phenylpropanoic acid
CID 13294988
(2S)-2-[[4-[[3-[[[4,6-bis[[(1S)-1-carboxy-2-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid
CID 53391728

Frequently Asked Questions

What is the IUPAC name of (2S)-2-anilino-3-[4-[3-[(phenacylamino)methyl]phenyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-anilino-3-[4-[3-[(phenacylamino)methyl]phenyl]phenyl]propanoic acid (CID 141088901) is (2S)-2-anilino-3-[4-[3-[(phenacylamino)methyl]phenyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-anilino-3-[4-[3-[(phenacylamino)methyl]phenyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-anilino-3-[4-[3-[(phenacylamino)methyl]phenyl]phenyl]propanoic acid is O=C(CNCc1cccc(-c2ccc(C[C@H](Nc3ccccc3)C(=O)O)cc2)c1)c1ccccc1.
What is the InChIKey of (2S)-2-anilino-3-[4-[3-[(phenacylamino)methyl]phenyl]phenyl]propanoic acid?
The InChIKey is ZLWUBFTXQYJCFC-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H28N2O3/c33-29(25-9-3-1-4-10-25)21-31-20-23-8-7-11-26(18-23)24-16-14-22(15-17-24)19-28(30(34)35)32-27-12-5-2-6-13-27/h1-18,28,31-32H,19-21H2,(H,34,35)/t28-/m0/s1.
What are the key properties of (2S)-2-anilino-3-[4-[3-[(phenacylamino)methyl]phenyl]phenyl]propanoic acid?
(2S)-2-anilino-3-[4-[3-[(phenacylamino)methyl]phenyl]phenyl]propanoic acid has a molecular weight of 464.57 g/mol, XLogP of 5.43, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-anilino-3-[4-[3-[(phenacylamino)methyl]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 141088901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).