(2S)-2-[3-[4-(phenoxymethyl)phenyl]prop-2-enylamino]-3-phenylpropanoic acid

C25H25NO3 — CID 90959902

IUPAC(2S)-2-[3-[4-(phenoxymethyl)phenyl]prop-2-enylamino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NCC=Cc1ccc(COc2ccccc2)cc1
InChIInChI=1S/C25H25NO3/c27-25(28)24(18-21-8-3-1-4-9-21)26-17-7-10-20-13-15-22(16-14-20)19-29-23-11-5-2-6-12-23/h1-16,24,26H,17-19H2,(H,27,28)/t24-/m0/s1
InChIKeyZRPDSZITXFAJLY-DEOSSOPVSA-N
MW387.48 g/mol
LogP4.56
Rot. Bonds10

About (2S)-2-[3-[4-(phenoxymethyl)phenyl]prop-2-enylamino]-3-phenylpropanoic acid

(2S)-2-[3-[4-(phenoxymethyl)phenyl]prop-2-enylamino]-3-phenylpropanoic acid (PubChem CID 90959902) has the molecular formula C25H25NO3 and a molecular weight of 387.48 g/mol. Its IUPAC name is (2S)-2-[3-[4-(phenoxymethyl)phenyl]prop-2-enylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[4-(phenoxymethyl)phenyl]prop-2-enylamino]-3-phenylpropanoic acid
PubChem CID90959902
Molecular FormulaC25H25NO3
Molecular Weight387.48 g/mol
Exact Mass387.18
IUPAC Name(2S)-2-[3-[4-(phenoxymethyl)phenyl]prop-2-enylamino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NCC=Cc1ccc(COc2ccccc2)cc1
InChIInChI=1S/C25H25NO3/c27-25(28)24(18-21-8-3-1-4-9-21)26-17-7-10-20-13-15-22(16-14-20)19-29-23-11-5-2-6-12-23/h1-16,24,26H,17-19H2,(H,27,28)/t24-/m0/s1
InChIKeyZRPDSZITXFAJLY-DEOSSOPVSA-N
XLogP4.56
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-methyl-2-[[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]amino]pentanoic acid
CID 122037396
(2R)-3-methyl-2-[[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]amino]butanoic acid
CID 122124269
benzyl (2S)-2-[[(Z)-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate
CID 101163774
(2S)-2-[[hydroxy-[[4-(phenoxymethyl)phenyl]methoxy]methyl]amino]-3-phenylpropanoic acid
CID 130267090
(2S)-2-[(2-iodoacetyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 58683370
2-[3-[4-(4-chlorophenyl)phenyl]prop-2-enoylamino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 73173014
(E)-5-phenyl-2-[2-(4-phenylmethoxyphenyl)ethyl]pent-4-enoic acid
CID 68653712
methyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 10968626
benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 14420293
(2S)-2-[[(2S,3S)-3-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]carbamoyl]oxirane-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 167484052
methyl (2S)-2-[(2-methoxy-2-oxoethyl)amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 170966374
(3S)-3-(methylamino)-4-(4-phenylmethoxyphenyl)butan-2-one
CID 58904369

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[4-(phenoxymethyl)phenyl]prop-2-enylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[3-[4-(phenoxymethyl)phenyl]prop-2-enylamino]-3-phenylpropanoic acid (CID 90959902) is (2S)-2-[3-[4-(phenoxymethyl)phenyl]prop-2-enylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[3-[4-(phenoxymethyl)phenyl]prop-2-enylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[3-[4-(phenoxymethyl)phenyl]prop-2-enylamino]-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)NCC=Cc1ccc(COc2ccccc2)cc1.
What is the InChIKey of (2S)-2-[3-[4-(phenoxymethyl)phenyl]prop-2-enylamino]-3-phenylpropanoic acid?
The InChIKey is ZRPDSZITXFAJLY-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H25NO3/c27-25(28)24(18-21-8-3-1-4-9-21)26-17-7-10-20-13-15-22(16-14-20)19-29-23-11-5-2-6-12-23/h1-16,24,26H,17-19H2,(H,27,28)/t24-/m0/s1.
What are the key properties of (2S)-2-[3-[4-(phenoxymethyl)phenyl]prop-2-enylamino]-3-phenylpropanoic acid?
(2S)-2-[3-[4-(phenoxymethyl)phenyl]prop-2-enylamino]-3-phenylpropanoic acid has a molecular weight of 387.48 g/mol, XLogP of 4.56, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[4-(phenoxymethyl)phenyl]prop-2-enylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 90959902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).