(2R)-3-(5-chloro-1-benzothiophen-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid

C19H16ClNO4S — CID 155588071

IUPAC(2R)-3-(5-chloro-1-benzothiophen-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@H](Cc1csc2ccc(Cl)cc12)C(=O)O)OCc1ccccc1
InChIInChI=1S/C19H16ClNO4S/c20-14-6-7-17-15(9-14)13(11-26-17)8-16(18(22)23)21-19(24)25-10-12-4-2-1-3-5-12/h1-7,9,11,16H,8,10H2,(H,21,24)(H,22,23)/t16-/m1/s1
InChIKeyNFPWTSAFPPORLW-MRXNPFEDSA-N
MW389.86 g/mol
LogP4.48
Rot. Bonds6

About (2R)-3-(5-chloro-1-benzothiophen-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid

(2R)-3-(5-chloro-1-benzothiophen-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 155588071) has the molecular formula C19H16ClNO4S and a molecular weight of 389.86 g/mol. Its IUPAC name is (2R)-3-(5-chloro-1-benzothiophen-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-(5-chloro-1-benzothiophen-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID155588071
Molecular FormulaC19H16ClNO4S
Molecular Weight389.86 g/mol
Exact Mass389.05
IUPAC Name(2R)-3-(5-chloro-1-benzothiophen-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@H](Cc1csc2ccc(Cl)cc12)C(=O)O)OCc1ccccc1
InChIInChI=1S/C19H16ClNO4S/c20-14-6-7-17-15(9-14)13(11-26-17)8-16(18(22)23)21-19(24)25-10-12-4-2-1-3-5-12/h1-7,9,11,16H,8,10H2,(H,21,24)(H,22,23)/t16-/m1/s1
InChIKeyNFPWTSAFPPORLW-MRXNPFEDSA-N
XLogP4.48
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309203
2-(phenylmethoxycarbonylamino)-3-(2,4,5-trifluorophenyl)propanoic acid
CID 66639561
3-(4-bromo-2-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 104862331
(2S)-3-(2,4-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 71304179
3-(3-chloro-5-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 156692064
3-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309216
(2R)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-(3-fluorophenyl)propanoic acid
CID 156884176
3-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 14770714
(4-chlorophenyl)methyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 3916130
(2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18601092
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
3-(5-fluoro-2-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 107701737

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(5-chloro-1-benzothiophen-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2R)-3-(5-chloro-1-benzothiophen-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid (CID 155588071) is (2R)-3-(5-chloro-1-benzothiophen-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2R)-3-(5-chloro-1-benzothiophen-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2R)-3-(5-chloro-1-benzothiophen-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid is O=C(N[C@H](Cc1csc2ccc(Cl)cc12)C(=O)O)OCc1ccccc1.
What is the InChIKey of (2R)-3-(5-chloro-1-benzothiophen-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is NFPWTSAFPPORLW-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H16ClNO4S/c20-14-6-7-17-15(9-14)13(11-26-17)8-16(18(22)23)21-19(24)25-10-12-4-2-1-3-5-12/h1-7,9,11,16H,8,10H2,(H,21,24)(H,22,23)/t16-/m1/s1.
What are the key properties of (2R)-3-(5-chloro-1-benzothiophen-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid?
(2R)-3-(5-chloro-1-benzothiophen-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 389.86 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(5-chloro-1-benzothiophen-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 155588071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).