2-[[2-[[(2S)-3-phenyl-2-[(4-sulfamoylbenzoyl)amino]propanoyl]amino]acetyl]amino]acetic acid

C20H22N4O7S — CID 10073045

IUPAC2-[[2-[[(2S)-3-phenyl-2-[(4-sulfamoylbenzoyl)amino]propanoyl]amino]acetyl]amino]acetic acid
SMILESNS(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)NCC(=O)O)cc1
InChIInChI=1S/C20H22N4O7S/c21-32(30,31)15-8-6-14(7-9-15)19(28)24-16(10-13-4-2-1-3-5-13)20(29)23-11-17(25)22-12-18(26)27/h1-9,16H,10-12H2,(H,22,25)(H,23,29)(H,24,28)(H,26,27)(H2,21,30,31)/t16-/m0/s1
InChIKeyVXHKLHFFEDZMGH-INIZCTEOSA-N
MW462.48 g/mol
LogP-1.01
Rot. Bonds10

About 2-[[2-[[(2S)-3-phenyl-2-[(4-sulfamoylbenzoyl)amino]propanoyl]amino]acetyl]amino]acetic acid

2-[[2-[[(2S)-3-phenyl-2-[(4-sulfamoylbenzoyl)amino]propanoyl]amino]acetyl]amino]acetic acid (PubChem CID 10073045) has the molecular formula C20H22N4O7S and a molecular weight of 462.48 g/mol. Its IUPAC name is 2-[[2-[[(2S)-3-phenyl-2-[(4-sulfamoylbenzoyl)amino]propanoyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[(2S)-3-phenyl-2-[(4-sulfamoylbenzoyl)amino]propanoyl]amino]acetyl]amino]acetic acid
PubChem CID10073045
Molecular FormulaC20H22N4O7S
Molecular Weight462.48 g/mol
Exact Mass462.12
IUPAC Name2-[[2-[[(2S)-3-phenyl-2-[(4-sulfamoylbenzoyl)amino]propanoyl]amino]acetyl]amino]acetic acid
SMILESNS(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)NCC(=O)O)cc1
InChIInChI=1S/C20H22N4O7S/c21-32(30,31)15-8-6-14(7-9-15)19(28)24-16(10-13-4-2-1-3-5-13)20(29)23-11-17(25)22-12-18(26)27/h1-9,16H,10-12H2,(H,22,25)(H,23,29)(H,24,28)(H,26,27)(H2,21,30,31)/t16-/m0/s1
InChIKeyVXHKLHFFEDZMGH-INIZCTEOSA-N
XLogP-1.01
TPSA184.76 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 5-1.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2S)-3-phenyl-2-[(4-sulfamoylbenzoyl)amino]propanoyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[(2S)-3-phenyl-2-[(4-sulfamoylbenzoyl)amino]propanoyl]amino]acetyl]amino]acetic acid (CID 10073045) is 2-[[2-[[(2S)-3-phenyl-2-[(4-sulfamoylbenzoyl)amino]propanoyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[(2S)-3-phenyl-2-[(4-sulfamoylbenzoyl)amino]propanoyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[(2S)-3-phenyl-2-[(4-sulfamoylbenzoyl)amino]propanoyl]amino]acetyl]amino]acetic acid is NS(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)NCC(=O)O)cc1.
What is the InChIKey of 2-[[2-[[(2S)-3-phenyl-2-[(4-sulfamoylbenzoyl)amino]propanoyl]amino]acetyl]amino]acetic acid?
The InChIKey is VXHKLHFFEDZMGH-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22N4O7S/c21-32(30,31)15-8-6-14(7-9-15)19(28)24-16(10-13-4-2-1-3-5-13)20(29)23-11-17(25)22-12-18(26)27/h1-9,16H,10-12H2,(H,22,25)(H,23,29)(H,24,28)(H,26,27)(H2,21,30,31)/t16-/m0/s1.
What are the key properties of 2-[[2-[[(2S)-3-phenyl-2-[(4-sulfamoylbenzoyl)amino]propanoyl]amino]acetyl]amino]acetic acid?
2-[[2-[[(2S)-3-phenyl-2-[(4-sulfamoylbenzoyl)amino]propanoyl]amino]acetyl]amino]acetic acid has a molecular weight of 462.48 g/mol, XLogP of -1.01, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(2S)-3-phenyl-2-[(4-sulfamoylbenzoyl)amino]propanoyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 10073045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).