(2R,3S)-2-hydroxy-4-(4-methylsulfanylphenyl)-3-(phenylmethoxycarbonylamino)butanoic acid

C19H21NO5S — CID 57125389

IUPAC(2R,3S)-2-hydroxy-4-(4-methylsulfanylphenyl)-3-(phenylmethoxycarbonylamino)butanoic acid
SMILESCSc1ccc(C[C@H](NC(=O)OCc2ccccc2)[C@@H](O)C(=O)O)cc1
InChIInChI=1S/C19H21NO5S/c1-26-15-9-7-13(8-10-15)11-16(17(21)18(22)23)20-19(24)25-12-14-5-3-2-4-6-14/h2-10,16-17,21H,11-12H2,1H3,(H,20,24)(H,22,23)/t16-,17+/m0/s1
InChIKeyQKVXDQHGEHMTAN-DLBZAZTESA-N
MW375.45 g/mol
LogP2.69
Rot. Bonds8

About (2R,3S)-2-hydroxy-4-(4-methylsulfanylphenyl)-3-(phenylmethoxycarbonylamino)butanoic acid

(2R,3S)-2-hydroxy-4-(4-methylsulfanylphenyl)-3-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 57125389) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is (2R,3S)-2-hydroxy-4-(4-methylsulfanylphenyl)-3-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-hydroxy-4-(4-methylsulfanylphenyl)-3-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID57125389
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name(2R,3S)-2-hydroxy-4-(4-methylsulfanylphenyl)-3-(phenylmethoxycarbonylamino)butanoic acid
SMILESCSc1ccc(C[C@H](NC(=O)OCc2ccccc2)[C@@H](O)C(=O)O)cc1
InChIInChI=1S/C19H21NO5S/c1-26-15-9-7-13(8-10-15)11-16(17(21)18(22)23)20-19(24)25-12-14-5-3-2-4-6-14/h2-10,16-17,21H,11-12H2,1H3,(H,20,24)(H,22,23)/t16-,17+/m0/s1
InChIKeyQKVXDQHGEHMTAN-DLBZAZTESA-N
XLogP2.69
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 11067450
(2R,3S)-2-hydroxy-4-(4-methylsulfonylphenyl)-3-(phenylmethoxycarbonylamino)butanoic acid
CID 22845821
methyl (2R,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11046151
(2R,3S)-2-hydroxy-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 67735081
benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methyl-1,6-diphenylhexan-2-yl]carbamate
CID 58416941
(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylmethoxyphenyl)butanoic acid
CID 51357665
benzyl N-(4-hydroxyhexan-3-yl)carbamate
CID 131068956
(2S,3S)-3-[[(2S)-4-(diethylamino)-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutanoic acid
CID 57154475
4-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoic acid
CID 69295761
methyl (3R,4S)-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate
CID 139247104
benzyl N-[(1S,2R)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 11077778
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-hydroxy-4-(4-methylsulfanylphenyl)-3-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of (2R,3S)-2-hydroxy-4-(4-methylsulfanylphenyl)-3-(phenylmethoxycarbonylamino)butanoic acid (CID 57125389) is (2R,3S)-2-hydroxy-4-(4-methylsulfanylphenyl)-3-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (2R,3S)-2-hydroxy-4-(4-methylsulfanylphenyl)-3-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for (2R,3S)-2-hydroxy-4-(4-methylsulfanylphenyl)-3-(phenylmethoxycarbonylamino)butanoic acid is CSc1ccc(C[C@H](NC(=O)OCc2ccccc2)[C@@H](O)C(=O)O)cc1.
What is the InChIKey of (2R,3S)-2-hydroxy-4-(4-methylsulfanylphenyl)-3-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is QKVXDQHGEHMTAN-DLBZAZTESA-N. The full InChI is InChI=1S/C19H21NO5S/c1-26-15-9-7-13(8-10-15)11-16(17(21)18(22)23)20-19(24)25-12-14-5-3-2-4-6-14/h2-10,16-17,21H,11-12H2,1H3,(H,20,24)(H,22,23)/t16-,17+/m0/s1.
What are the key properties of (2R,3S)-2-hydroxy-4-(4-methylsulfanylphenyl)-3-(phenylmethoxycarbonylamino)butanoic acid?
(2R,3S)-2-hydroxy-4-(4-methylsulfanylphenyl)-3-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 375.45 g/mol, XLogP of 2.69, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-hydroxy-4-(4-methylsulfanylphenyl)-3-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 57125389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).