(2R,3R,4S)-5-(4-chlorophenyl)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid

C20H22ClNO5 — CID 101258215

IUPAC(2R,3R,4S)-5-(4-chlorophenyl)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILESC[C@@H](Cc1ccc(Cl)cc1)[C@@H](O)[C@@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C20H22ClNO5/c1-13(11-14-7-9-16(21)10-8-14)18(23)17(19(24)25)22-20(26)27-12-15-5-3-2-4-6-15/h2-10,13,17-18,23H,11-12H2,1H3,(H,22,26)(H,24,25)/t13-,17+,18+/m0/s1
InChIKeyOPSJMTRAOMIZTB-MORSLUCNSA-N
MW391.85 g/mol
LogP3.26
Rot. Bonds8

About (2R,3R,4S)-5-(4-chlorophenyl)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid

(2R,3R,4S)-5-(4-chlorophenyl)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 101258215) has the molecular formula C20H22ClNO5 and a molecular weight of 391.85 g/mol. Its IUPAC name is (2R,3R,4S)-5-(4-chlorophenyl)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2R,3R,4S)-5-(4-chlorophenyl)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID101258215
Molecular FormulaC20H22ClNO5
Molecular Weight391.85 g/mol
Exact Mass391.12
IUPAC Name(2R,3R,4S)-5-(4-chlorophenyl)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILESC[C@@H](Cc1ccc(Cl)cc1)[C@@H](O)[C@@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C20H22ClNO5/c1-13(11-14-7-9-16(21)10-8-14)18(23)17(19(24)25)22-20(26)27-12-15-5-3-2-4-6-15/h2-10,13,17-18,23H,11-12H2,1H3,(H,22,26)(H,24,25)/t13-,17+,18+/m0/s1
InChIKeyOPSJMTRAOMIZTB-MORSLUCNSA-N
XLogP3.26
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.85
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methyl-1,6-diphenylhexan-2-yl]carbamate
CID 58416941
benzyl N-[1-(4-chlorophenyl)-1-hydroxypropan-2-yl]carbamate
CID 67105648
(4-chlorophenyl)methyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 3916130
benzyl N-[(2S)-1-[1-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55929771
(2S,3R,4S)-4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 58703506
(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 132598880
(2S)-2-(phenylmethoxycarbonylamino)-3-propan-2-ylbutanedioic acid
CID 57299985
ethane;2-[[4-(methoxymethyl)phenyl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 90811046
(2S,3R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 175653885
(2S,3S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 175653887
benzyl N-[(1R)-1-(4-chlorophenoxy)-1-hydroxypropan-2-yl]carbamate
CID 67105426
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-5-(4-chlorophenyl)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of (2R,3R,4S)-5-(4-chlorophenyl)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid (CID 101258215) is (2R,3R,4S)-5-(4-chlorophenyl)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for (2R,3R,4S)-5-(4-chlorophenyl)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for (2R,3R,4S)-5-(4-chlorophenyl)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid is C[C@@H](Cc1ccc(Cl)cc1)[C@@H](O)[C@@H](NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2R,3R,4S)-5-(4-chlorophenyl)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is OPSJMTRAOMIZTB-MORSLUCNSA-N. The full InChI is InChI=1S/C20H22ClNO5/c1-13(11-14-7-9-16(21)10-8-14)18(23)17(19(24)25)22-20(26)27-12-15-5-3-2-4-6-15/h2-10,13,17-18,23H,11-12H2,1H3,(H,22,26)(H,24,25)/t13-,17+,18+/m0/s1.
What are the key properties of (2R,3R,4S)-5-(4-chlorophenyl)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid?
(2R,3R,4S)-5-(4-chlorophenyl)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 391.85 g/mol, XLogP of 3.26, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-5-(4-chlorophenyl)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 101258215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).