(2S)-2-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]-3-phenylpropanoic acid

C26H27NO4 — CID 15228253

IUPAC(2S)-2-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N[C@@H](CCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H27NO4/c28-25(29)24(18-21-12-6-2-7-13-21)27-23(17-16-20-10-4-1-5-11-20)26(30)31-19-22-14-8-3-9-15-22/h1-15,23-24,27H,16-19H2,(H,28,29)/t23-,24-/m0/s1
InChIKeyNFKRLTNUTLMUBN-ZEQRLZLVSA-N
MW417.51 g/mol
LogP4.02
Rot. Bonds11

About (2S)-2-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]-3-phenylpropanoic acid (PubChem CID 15228253) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]-3-phenylpropanoic acid
PubChem CID15228253
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Name(2S)-2-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N[C@@H](CCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H27NO4/c28-25(29)24(18-21-12-6-2-7-13-21)27-23(17-16-20-10-4-1-5-11-20)26(30)31-19-22-14-8-3-9-15-22/h1-15,23-24,27H,16-19H2,(H,28,29)/t23-,24-/m0/s1
InChIKeyNFKRLTNUTLMUBN-ZEQRLZLVSA-N
XLogP4.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S)-2-(difluoromethylamino)-4-phenylbutanoate
CID 175725657
ethyl (2R)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-phenylbutanoate
CID 13345970
(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoic acid
CID 68754713
benzyl (2S)-2-[2-[[(2S)-2-amino-4-phenylbutanoyl]amino]propanoylamino]-3-phenylpropanoate
CID 144576469
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
(2R)-2-[(2-methyl-4-phenylbutyl)amino]-3-phenylpropanoic acid
CID 120511517
(2S)-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 162539625
benzyl (2S)-2-[[(Z)-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate
CID 101163774
(2S)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoic acid
CID 71314526
methyl (2S)-2-[[(2R)-2-amino-4-phenylbutanoyl]amino]-3-phenylpropanoate
CID 10807081
(2S)-2-hydroxy-3-[[(2S)-2-[[(2S)-1-oxo-1-(2-phenoxyethoxy)-4-phenylbutan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 70054467
(2S)-2-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 54501952

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]-3-phenylpropanoic acid (CID 15228253) is (2S)-2-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)N[C@@H](CCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of (2S)-2-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]-3-phenylpropanoic acid?
The InChIKey is NFKRLTNUTLMUBN-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H27NO4/c28-25(29)24(18-21-12-6-2-7-13-21)27-23(17-16-20-10-4-1-5-11-20)26(30)31-19-22-14-8-3-9-15-22/h1-15,23-24,27H,16-19H2,(H,28,29)/t23-,24-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]-3-phenylpropanoic acid has a molecular weight of 417.51 g/mol, XLogP of 4.02, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 15228253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).