(2S)-2-[[4-(ethoxycarbonylamino)phenyl]sulfonylamino]-3-phenylpropanoate

C18H19N2O6S- — CID 2185117

IUPAC(2S)-2-[[4-(ethoxycarbonylamino)phenyl]sulfonylamino]-3-phenylpropanoate
SMILESCCOC(=O)Nc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1
InChIInChI=1S/C18H20N2O6S/c1-2-26-18(23)19-14-8-10-15(11-9-14)27(24,25)20-16(17(21)22)12-13-6-4-3-5-7-13/h3-11,16,20H,2,12H2,1H3,(H,19,23)(H,21,22)/p-1/t16-/m0/s1
InChIKeyFEFRFGJGRCZESQ-INIZCTEOSA-M
MW391.43 g/mol
LogP0.89
Rot. Bonds8

About (2S)-2-[[4-(ethoxycarbonylamino)phenyl]sulfonylamino]-3-phenylpropanoate

(2S)-2-[[4-(ethoxycarbonylamino)phenyl]sulfonylamino]-3-phenylpropanoate (PubChem CID 2185117) has the molecular formula C18H19N2O6S- and a molecular weight of 391.43 g/mol. Its IUPAC name is (2S)-2-[[4-(ethoxycarbonylamino)phenyl]sulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name(2S)-2-[[4-(ethoxycarbonylamino)phenyl]sulfonylamino]-3-phenylpropanoate
PubChem CID2185117
Molecular FormulaC18H19N2O6S-
Molecular Weight391.43 g/mol
Exact Mass391.10
IUPAC Name(2S)-2-[[4-(ethoxycarbonylamino)phenyl]sulfonylamino]-3-phenylpropanoate
SMILESCCOC(=O)Nc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1
InChIInChI=1S/C18H20N2O6S/c1-2-26-18(23)19-14-8-10-15(11-9-14)27(24,25)20-16(17(21)22)12-13-6-4-3-5-7-13/h3-11,16,20H,2,12H2,1H3,(H,19,23)(H,21,22)/p-1/t16-/m0/s1
InChIKeyFEFRFGJGRCZESQ-INIZCTEOSA-M
XLogP0.89
TPSA124.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[4-(ethoxycarbonylamino)phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 2185120
ethyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoate
CID 7112317
(2R)-2-[(4-aminophenyl)sulfonylamino]-3-phenylpropanoate
CID 6942145
methyl (2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoate
CID 40521531
N-(4-ethoxyphenyl)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43891489
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 983566
ethyl 2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 5004126
(2R)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenyl-N-(4-sulfamoylphenyl)propanamide
CID 30167679
N-(4-ethylphenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3913906
2-[(3,4-dimethylphenyl)sulfonylamino]-3-phenylpropanoate
CID 4984236
sodium (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 139844001
ethyl 2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 101017331

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(ethoxycarbonylamino)phenyl]sulfonylamino]-3-phenylpropanoate?
The IUPAC name of (2S)-2-[[4-(ethoxycarbonylamino)phenyl]sulfonylamino]-3-phenylpropanoate (CID 2185117) is (2S)-2-[[4-(ethoxycarbonylamino)phenyl]sulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for (2S)-2-[[4-(ethoxycarbonylamino)phenyl]sulfonylamino]-3-phenylpropanoate?
The canonical SMILES for (2S)-2-[[4-(ethoxycarbonylamino)phenyl]sulfonylamino]-3-phenylpropanoate is CCOC(=O)Nc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1.
What is the InChIKey of (2S)-2-[[4-(ethoxycarbonylamino)phenyl]sulfonylamino]-3-phenylpropanoate?
The InChIKey is FEFRFGJGRCZESQ-INIZCTEOSA-M. The full InChI is InChI=1S/C18H20N2O6S/c1-2-26-18(23)19-14-8-10-15(11-9-14)27(24,25)20-16(17(21)22)12-13-6-4-3-5-7-13/h3-11,16,20H,2,12H2,1H3,(H,19,23)(H,21,22)/p-1/t16-/m0/s1.
What are the key properties of (2S)-2-[[4-(ethoxycarbonylamino)phenyl]sulfonylamino]-3-phenylpropanoate?
(2S)-2-[[4-(ethoxycarbonylamino)phenyl]sulfonylamino]-3-phenylpropanoate has a molecular weight of 391.43 g/mol, XLogP of 0.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(ethoxycarbonylamino)phenyl]sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 2185117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).