(2S)-2-(2-methylsulfonylethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid

C20H23NO7S — CID 71408362

IUPAC(2S)-2-(2-methylsulfonylethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESCS(=O)(=O)CCOC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C20H23NO7S/c1-29(25,26)12-11-27-20(24)21-18(19(22)23)13-15-7-9-17(10-8-15)28-14-16-5-3-2-4-6-16/h2-10,18H,11-14H2,1H3,(H,21,24)(H,22,23)/t18-/m0/s1
InChIKeySOOLBAWKYMVJNM-SFHVURJKSA-N
MW421.47 g/mol
LogP2.03
Rot. Bonds10

About (2S)-2-(2-methylsulfonylethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid

(2S)-2-(2-methylsulfonylethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid (PubChem CID 71408362) has the molecular formula C20H23NO7S and a molecular weight of 421.47 g/mol. Its IUPAC name is (2S)-2-(2-methylsulfonylethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-methylsulfonylethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid
PubChem CID71408362
Molecular FormulaC20H23NO7S
Molecular Weight421.47 g/mol
Exact Mass421.12
IUPAC Name(2S)-2-(2-methylsulfonylethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESCS(=O)(=O)CCOC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C20H23NO7S/c1-29(25,26)12-11-27-20(24)21-18(19(22)23)13-15-7-9-17(10-8-15)28-14-16-5-3-2-4-6-16/h2-10,18H,11-14H2,1H3,(H,21,24)(H,22,23)/t18-/m0/s1
InChIKeySOOLBAWKYMVJNM-SFHVURJKSA-N
XLogP2.03
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-(2-methylsulfonylethoxycarbonylamino)-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 56612377
(2S)-3-(4-ethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 10736143
benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 14420293
(2S)-2-[(2-iodoacetyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 58683370
benzyl N-[(2S)-4-amino-3,4-dioxo-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 11339458
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917544
(2S)-3-[4-[2-(diaminomethylideneamino)ethoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 59873427
(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917545
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-(2-methylsulfonylethoxycarbonylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 22820611
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
benzyl N-[1-(benzylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 56694181

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-methylsulfonylethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-(2-methylsulfonylethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid (CID 71408362) is (2S)-2-(2-methylsulfonylethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(2-methylsulfonylethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(2-methylsulfonylethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid is CS(=O)(=O)CCOC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-(2-methylsulfonylethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid?
The InChIKey is SOOLBAWKYMVJNM-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23NO7S/c1-29(25,26)12-11-27-20(24)21-18(19(22)23)13-15-7-9-17(10-8-15)28-14-16-5-3-2-4-6-16/h2-10,18H,11-14H2,1H3,(H,21,24)(H,22,23)/t18-/m0/s1.
What are the key properties of (2S)-2-(2-methylsulfonylethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid?
(2S)-2-(2-methylsulfonylethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid has a molecular weight of 421.47 g/mol, XLogP of 2.03, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-methylsulfonylethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 71408362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).