(2S)-2-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid

C31H29NO7 — CID 70054991

IUPAC(2S)-2-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@@](CO)(C(=O)O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)OCc1ccccc1
InChIInChI=1S/C31H29NO7/c33-22-31(29(34)35,32-30(36)39-21-25-14-8-3-9-15-25)26-16-17-27(37-19-23-10-4-1-5-11-23)28(18-26)38-20-24-12-6-2-7-13-24/h1-18,33H,19-22H2,(H,32,36)(H,34,35)/t31-/m1/s1
InChIKeyCTWXNNDHFFESFQ-WJOKGBTCSA-N
MW527.57 g/mol
LogP5.04
Rot. Bonds12

About (2S)-2-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid

(2S)-2-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 70054991) has the molecular formula C31H29NO7 and a molecular weight of 527.57 g/mol. Its IUPAC name is (2S)-2-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID70054991
Molecular FormulaC31H29NO7
Molecular Weight527.57 g/mol
Exact Mass527.19
IUPAC Name(2S)-2-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@@](CO)(C(=O)O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)OCc1ccccc1
InChIInChI=1S/C31H29NO7/c33-22-31(29(34)35,32-30(36)39-21-25-14-8-3-9-15-25)26-16-17-27(37-19-23-10-4-1-5-11-23)28(18-26)38-20-24-12-6-2-7-13-24/h1-18,33H,19-22H2,(H,32,36)(H,34,35)/t31-/m1/s1
InChIKeyCTWXNNDHFFESFQ-WJOKGBTCSA-N
XLogP5.04
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.57
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-acetamido-3-hydroxy-2-(4-phenylmethoxyphenyl)propanoic acid
CID 57129486
2-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 21079814
benzyl N-(2-benzyl-1,3-dihydroxypropan-2-yl)carbamate
CID 102156454
4,4-dimethyl-2-(phenylmethoxycarbonylamino)-2-([1,2,4]triazolo[1,5-a]quinolin-7-yl)pentanoic acid
CID 138733120
(2R)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)-2-([1,2,4]triazolo[1,5-a]quinolin-7-yl)pentanoic acid
CID 138733119
(2R,3S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid
CID 13036356
methyl 3-hydroxy-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 86193669
2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 138733278
benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18627050
methyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 67862955
(E,2R)-2-(4-bromophenyl)-5-cyano-4-methyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid
CID 138732804
1-amino-1-(3-methoxy-4-phenylmethoxyphenyl)ethanol
CID 118323033

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-2-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid (CID 70054991) is (2S)-2-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-2-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-2-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid is O=C(N[C@@](CO)(C(=O)O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)OCc1ccccc1.
What is the InChIKey of (2S)-2-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is CTWXNNDHFFESFQ-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H29NO7/c33-22-31(29(34)35,32-30(36)39-21-25-14-8-3-9-15-25)26-16-17-27(37-19-23-10-4-1-5-11-23)28(18-26)38-20-24-12-6-2-7-13-24/h1-18,33H,19-22H2,(H,32,36)(H,34,35)/t31-/m1/s1.
What are the key properties of (2S)-2-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid?
(2S)-2-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 527.57 g/mol, XLogP of 5.04, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 70054991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).