(2S)-2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid

C19H21NO6S — CID 119366395

IUPAC(2S)-2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid
SMILESCOCCS(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C19H21NO6S/c1-26-11-12-27(24,25)16-9-7-15(8-10-16)18(21)20-17(19(22)23)13-14-5-3-2-4-6-14/h2-10,17H,11-13H2,1H3,(H,20,21)(H,22,23)/t17-/m0/s1
InChIKeyJCEZWYIQRBMRFK-KRWDZBQOSA-N
MW391.45 g/mol
LogP1.53
Rot. Bonds9

About (2S)-2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid (PubChem CID 119366395) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is (2S)-2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid
PubChem CID119366395
Molecular FormulaC19H21NO6S
Molecular Weight391.45 g/mol
Exact Mass391.11
IUPAC Name(2S)-2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid
SMILESCOCCS(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C19H21NO6S/c1-26-11-12-27(24,25)16-9-7-15(8-10-16)18(21)20-17(19(22)23)13-14-5-3-2-4-6-14/h2-10,17H,11-13H2,1H3,(H,20,21)(H,22,23)/t17-/m0/s1
InChIKeyJCEZWYIQRBMRFK-KRWDZBQOSA-N
XLogP1.53
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(4-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid
CID 9267690
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
(2R)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid
CID 9292250
(2S)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid
CID 9292248
3-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]butanoic acid
CID 119220935
2-(2-methoxyethylsulfonylamino)-3-phenylpropanoic acid
CID 55009884
methyl (2R)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoate
CID 9404525
(2S)-2-[[4-methyl-2-[(4-thiophen-2-ylsulfonylbenzoyl)amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 143137910
(2R)-2-[[4-[(E)-2-[4-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-3-phenylpropanoic acid
CID 91827493
4-(2-methoxyethylsulfonyl)-N-methylsulfonylbenzamide
CID 56800656
(2R)-2-[bis(2-methoxyethyl)carbamoylamino]-3-phenylpropanoic acid
CID 120913356
(2S)-2-benzamido-3-methoxypropanoic acid
CID 54400188

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid (CID 119366395) is (2S)-2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid is COCCS(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid?
The InChIKey is JCEZWYIQRBMRFK-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21NO6S/c1-26-11-12-27(24,25)16-9-7-15(8-10-16)18(21)20-17(19(22)23)13-14-5-3-2-4-6-14/h2-10,17H,11-13H2,1H3,(H,20,21)(H,22,23)/t17-/m0/s1.
What are the key properties of (2S)-2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid has a molecular weight of 391.45 g/mol, XLogP of 1.53, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 119366395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).