(2S,3R)-3-(3-chloro-4-phenylmethoxyphenyl)-3-hydroxy-2-(prop-2-enoxycarbonylamino)propanoic acid

C20H20ClNO6 — CID 11429645

IUPAC(2S,3R)-3-(3-chloro-4-phenylmethoxyphenyl)-3-hydroxy-2-(prop-2-enoxycarbonylamino)propanoic acid
SMILESC=CCOC(=O)N[C@H](C(=O)O)[C@H](O)c1ccc(OCc2ccccc2)c(Cl)c1
InChIInChI=1S/C20H20ClNO6/c1-2-10-27-20(26)22-17(19(24)25)18(23)14-8-9-16(15(21)11-14)28-12-13-6-4-3-5-7-13/h2-9,11,17-18,23H,1,10,12H2,(H,22,26)(H,24,25)/t17-,18+/m0/s1
InChIKeyJBSMIPZWWTXTLL-ZWKOTPCHSA-N
MW405.83 g/mol
LogP3.32
Rot. Bonds9

About (2S,3R)-3-(3-chloro-4-phenylmethoxyphenyl)-3-hydroxy-2-(prop-2-enoxycarbonylamino)propanoic acid

(2S,3R)-3-(3-chloro-4-phenylmethoxyphenyl)-3-hydroxy-2-(prop-2-enoxycarbonylamino)propanoic acid (PubChem CID 11429645) has the molecular formula C20H20ClNO6 and a molecular weight of 405.83 g/mol. Its IUPAC name is (2S,3R)-3-(3-chloro-4-phenylmethoxyphenyl)-3-hydroxy-2-(prop-2-enoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-(3-chloro-4-phenylmethoxyphenyl)-3-hydroxy-2-(prop-2-enoxycarbonylamino)propanoic acid
PubChem CID11429645
Molecular FormulaC20H20ClNO6
Molecular Weight405.83 g/mol
Exact Mass405.10
IUPAC Name(2S,3R)-3-(3-chloro-4-phenylmethoxyphenyl)-3-hydroxy-2-(prop-2-enoxycarbonylamino)propanoic acid
SMILESC=CCOC(=O)N[C@H](C(=O)O)[C@H](O)c1ccc(OCc2ccccc2)c(Cl)c1
InChIInChI=1S/C20H20ClNO6/c1-2-10-27-20(26)22-17(19(24)25)18(23)14-8-9-16(15(21)11-14)28-12-13-6-4-3-5-7-13/h2-9,11,17-18,23H,1,10,12H2,(H,22,26)(H,24,25)/t17-,18+/m0/s1
InChIKeyJBSMIPZWWTXTLL-ZWKOTPCHSA-N
XLogP3.32
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.83
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid
CID 13036356
methyl (2S,3S)-2-amino-3-(3-chloro-4-phenylmethoxyphenyl)-3-hydroxypropanoate
CID 11256154
methyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 67862955
(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 101062090
(2S)-2-benzamido-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid
CID 54568424
2-amino-1,1-diphenylpropan-1-ol;(2R)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid
CID 70052608
2-chloro-1-(3-chloro-4-phenylmethoxyphenyl)ethanol
CID 23191762
methyl 3-(3,4-dimethoxyphenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 73319978
(2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)-3-(2,4,6-trichloro-3-pyridinyl)propanoic acid
CID 125457587
(2R,3R)-3-(6-fluoro-3-pyridinyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid
CID 125457923
2-(3-chloro-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 103690041
(2R)-2-amino-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid
CID 70401187

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(3-chloro-4-phenylmethoxyphenyl)-3-hydroxy-2-(prop-2-enoxycarbonylamino)propanoic acid?
The IUPAC name of (2S,3R)-3-(3-chloro-4-phenylmethoxyphenyl)-3-hydroxy-2-(prop-2-enoxycarbonylamino)propanoic acid (CID 11429645) is (2S,3R)-3-(3-chloro-4-phenylmethoxyphenyl)-3-hydroxy-2-(prop-2-enoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S,3R)-3-(3-chloro-4-phenylmethoxyphenyl)-3-hydroxy-2-(prop-2-enoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S,3R)-3-(3-chloro-4-phenylmethoxyphenyl)-3-hydroxy-2-(prop-2-enoxycarbonylamino)propanoic acid is C=CCOC(=O)N[C@H](C(=O)O)[C@H](O)c1ccc(OCc2ccccc2)c(Cl)c1.
What is the InChIKey of (2S,3R)-3-(3-chloro-4-phenylmethoxyphenyl)-3-hydroxy-2-(prop-2-enoxycarbonylamino)propanoic acid?
The InChIKey is JBSMIPZWWTXTLL-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H20ClNO6/c1-2-10-27-20(26)22-17(19(24)25)18(23)14-8-9-16(15(21)11-14)28-12-13-6-4-3-5-7-13/h2-9,11,17-18,23H,1,10,12H2,(H,22,26)(H,24,25)/t17-,18+/m0/s1.
What are the key properties of (2S,3R)-3-(3-chloro-4-phenylmethoxyphenyl)-3-hydroxy-2-(prop-2-enoxycarbonylamino)propanoic acid?
(2S,3R)-3-(3-chloro-4-phenylmethoxyphenyl)-3-hydroxy-2-(prop-2-enoxycarbonylamino)propanoic acid has a molecular weight of 405.83 g/mol, XLogP of 3.32, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(3-chloro-4-phenylmethoxyphenyl)-3-hydroxy-2-(prop-2-enoxycarbonylamino)propanoic acid is sourced from PubChem (CID 11429645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).