(2R,3R)-2-[(4-methoxyphenyl)methylsulfanyl]-6-oxo-3-(phenylmethoxycarbonylamino)heptanoic acid

C23H27NO6S — CID 101003151

IUPAC(2R,3R)-2-[(4-methoxyphenyl)methylsulfanyl]-6-oxo-3-(phenylmethoxycarbonylamino)heptanoic acid
SMILESCOc1ccc(CS[C@@H](C(=O)O)[C@@H](CCC(C)=O)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C23H27NO6S/c1-16(25)8-13-20(24-23(28)30-14-17-6-4-3-5-7-17)21(22(26)27)31-15-18-9-11-19(29-2)12-10-18/h3-7,9-12,20-21H,8,13-15H2,1-2H3,(H,24,28)(H,26,27)/t20-,21-/m1/s1
InChIKeyMQYDMFZKVHJYCI-NHCUHLMSSA-N
MW445.54 g/mol
LogP4.05
Rot. Bonds12

About (2R,3R)-2-[(4-methoxyphenyl)methylsulfanyl]-6-oxo-3-(phenylmethoxycarbonylamino)heptanoic acid

(2R,3R)-2-[(4-methoxyphenyl)methylsulfanyl]-6-oxo-3-(phenylmethoxycarbonylamino)heptanoic acid (PubChem CID 101003151) has the molecular formula C23H27NO6S and a molecular weight of 445.54 g/mol. Its IUPAC name is (2R,3R)-2-[(4-methoxyphenyl)methylsulfanyl]-6-oxo-3-(phenylmethoxycarbonylamino)heptanoic acid.

Molecular Properties

Compound Name(2R,3R)-2-[(4-methoxyphenyl)methylsulfanyl]-6-oxo-3-(phenylmethoxycarbonylamino)heptanoic acid
PubChem CID101003151
Molecular FormulaC23H27NO6S
Molecular Weight445.54 g/mol
Exact Mass445.16
IUPAC Name(2R,3R)-2-[(4-methoxyphenyl)methylsulfanyl]-6-oxo-3-(phenylmethoxycarbonylamino)heptanoic acid
SMILESCOc1ccc(CS[C@@H](C(=O)O)[C@@H](CCC(C)=O)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C23H27NO6S/c1-16(25)8-13-20(24-23(28)30-14-17-6-4-3-5-7-17)21(22(26)27)31-15-18-9-11-19(29-2)12-10-18/h3-7,9-12,20-21H,8,13-15H2,1-2H3,(H,24,28)(H,26,27)/t20-,21-/m1/s1
InChIKeyMQYDMFZKVHJYCI-NHCUHLMSSA-N
XLogP4.05
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,3R)-2-[(4-methoxyphenyl)methylsulfanyl]-6-oxo-3-(phenylmethoxycarbonylamino)heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R)-6-[methoxy(methyl)amino]-2-[(4-methoxyphenyl)methylsulfanyl]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 11145404
methyl 3-[(4-methoxyphenyl)methylsulfanyl]-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 68973009
(2R)-2-[[(5R)-6-[(4-methoxyphenyl)methoxy]-5-[(4-methoxyphenyl)methoxycarbonylamino]-6-oxohexanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 10746994
benzyl N-[(2S)-1-hydroxy-5-oxohexan-2-yl]carbamate
CID 66600444
benzyl N-[(3S)-6-[[(3S)-2,6-dioxoheptan-3-yl]amino]-2,6-dioxohexan-3-yl]carbamate
CID 130398412
(E)-6-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-3-(phenylmethoxycarbonylamino)hex-1-ene-1-sulfonic acid
CID 87445104
(2S,3R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid
CID 91872587
(E)-4-[(4-methoxyphenyl)methylsulfanyl]-4-phenyl-3-(phenylmethoxycarbonylamino)but-1-ene-1-sulfonic acid
CID 87446616
(4-methoxyphenyl)methyl N-(2-phenylethyl)carbamate
CID 59492005
(2R)-3-hydroxy-2-[(4-methoxyphenyl)methoxycarbonylamino]propanoic acid
CID 18611397
(4-methoxyphenyl)methyl 2-amino-3-phenylpropanoate
CID 14760384
ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10522314

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[(4-methoxyphenyl)methylsulfanyl]-6-oxo-3-(phenylmethoxycarbonylamino)heptanoic acid?
The IUPAC name of (2R,3R)-2-[(4-methoxyphenyl)methylsulfanyl]-6-oxo-3-(phenylmethoxycarbonylamino)heptanoic acid (CID 101003151) is (2R,3R)-2-[(4-methoxyphenyl)methylsulfanyl]-6-oxo-3-(phenylmethoxycarbonylamino)heptanoic acid.
What is the SMILES notation for (2R,3R)-2-[(4-methoxyphenyl)methylsulfanyl]-6-oxo-3-(phenylmethoxycarbonylamino)heptanoic acid?
The canonical SMILES for (2R,3R)-2-[(4-methoxyphenyl)methylsulfanyl]-6-oxo-3-(phenylmethoxycarbonylamino)heptanoic acid is COc1ccc(CS[C@@H](C(=O)O)[C@@H](CCC(C)=O)NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of (2R,3R)-2-[(4-methoxyphenyl)methylsulfanyl]-6-oxo-3-(phenylmethoxycarbonylamino)heptanoic acid?
The InChIKey is MQYDMFZKVHJYCI-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H27NO6S/c1-16(25)8-13-20(24-23(28)30-14-17-6-4-3-5-7-17)21(22(26)27)31-15-18-9-11-19(29-2)12-10-18/h3-7,9-12,20-21H,8,13-15H2,1-2H3,(H,24,28)(H,26,27)/t20-,21-/m1/s1.
What are the key properties of (2R,3R)-2-[(4-methoxyphenyl)methylsulfanyl]-6-oxo-3-(phenylmethoxycarbonylamino)heptanoic acid?
(2R,3R)-2-[(4-methoxyphenyl)methylsulfanyl]-6-oxo-3-(phenylmethoxycarbonylamino)heptanoic acid has a molecular weight of 445.54 g/mol, XLogP of 4.05, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[(4-methoxyphenyl)methylsulfanyl]-6-oxo-3-(phenylmethoxycarbonylamino)heptanoic acid is sourced from PubChem (CID 101003151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).