(2S)-3-[[4-(2-aminoethoxy)benzoyl]amino]-2-(benzenesulfonamido)propanoic acid

C18H21N3O6S — CID 15850743

IUPAC(2S)-3-[[4-(2-aminoethoxy)benzoyl]amino]-2-(benzenesulfonamido)propanoic acid
SMILESNCCOc1ccc(C(=O)NC[C@H](NS(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C18H21N3O6S/c19-10-11-27-14-8-6-13(7-9-14)17(22)20-12-16(18(23)24)21-28(25,26)15-4-2-1-3-5-15/h1-9,16,21H,10-12,19H2,(H,20,22)(H,23,24)/t16-/m0/s1
InChIKeyXMLAVUKCNCSDGW-INIZCTEOSA-N
MW407.45 g/mol
LogP0.19
Rot. Bonds10

About (2S)-3-[[4-(2-aminoethoxy)benzoyl]amino]-2-(benzenesulfonamido)propanoic acid

(2S)-3-[[4-(2-aminoethoxy)benzoyl]amino]-2-(benzenesulfonamido)propanoic acid (PubChem CID 15850743) has the molecular formula C18H21N3O6S and a molecular weight of 407.45 g/mol. Its IUPAC name is (2S)-3-[[4-(2-aminoethoxy)benzoyl]amino]-2-(benzenesulfonamido)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[4-(2-aminoethoxy)benzoyl]amino]-2-(benzenesulfonamido)propanoic acid
PubChem CID15850743
Molecular FormulaC18H21N3O6S
Molecular Weight407.45 g/mol
Exact Mass407.12
IUPAC Name(2S)-3-[[4-(2-aminoethoxy)benzoyl]amino]-2-(benzenesulfonamido)propanoic acid
SMILESNCCOc1ccc(C(=O)NC[C@H](NS(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C18H21N3O6S/c19-10-11-27-14-8-6-13(7-9-14)17(22)20-12-16(18(23)24)21-28(25,26)15-4-2-1-3-5-15/h1-9,16,21H,10-12,19H2,(H,20,22)(H,23,24)/t16-/m0/s1
InChIKeyXMLAVUKCNCSDGW-INIZCTEOSA-N
XLogP0.19
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[4-(2-aminoethoxy)benzoyl]amino]-2-(benzenesulfonamido)propanoic acid?
The IUPAC name of (2S)-3-[[4-(2-aminoethoxy)benzoyl]amino]-2-(benzenesulfonamido)propanoic acid (CID 15850743) is (2S)-3-[[4-(2-aminoethoxy)benzoyl]amino]-2-(benzenesulfonamido)propanoic acid.
What is the SMILES notation for (2S)-3-[[4-(2-aminoethoxy)benzoyl]amino]-2-(benzenesulfonamido)propanoic acid?
The canonical SMILES for (2S)-3-[[4-(2-aminoethoxy)benzoyl]amino]-2-(benzenesulfonamido)propanoic acid is NCCOc1ccc(C(=O)NC[C@H](NS(=O)(=O)c2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[[4-(2-aminoethoxy)benzoyl]amino]-2-(benzenesulfonamido)propanoic acid?
The InChIKey is XMLAVUKCNCSDGW-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21N3O6S/c19-10-11-27-14-8-6-13(7-9-14)17(22)20-12-16(18(23)24)21-28(25,26)15-4-2-1-3-5-15/h1-9,16,21H,10-12,19H2,(H,20,22)(H,23,24)/t16-/m0/s1.
What are the key properties of (2S)-3-[[4-(2-aminoethoxy)benzoyl]amino]-2-(benzenesulfonamido)propanoic acid?
(2S)-3-[[4-(2-aminoethoxy)benzoyl]amino]-2-(benzenesulfonamido)propanoic acid has a molecular weight of 407.45 g/mol, XLogP of 0.19, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[4-(2-aminoethoxy)benzoyl]amino]-2-(benzenesulfonamido)propanoic acid is sourced from PubChem (CID 15850743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).