(2S)-3-methyl-2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]butanoic acid

C18H25N5O8S — CID 73353110

IUPAC(2S)-3-methyl-2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C18H25N5O8S/c1-10(2)16(18(28)29)23-15(26)9-21-13(24)7-20-14(25)8-22-17(27)11-3-5-12(6-4-11)32(19,30)31/h3-6,10,16H,7-9H2,1-2H3,(H,20,25)(H,21,24)(H,22,27)(H,23,26)(H,28,29)(H2,19,30,31)/t16-/m0/s1
InChIKeyUDSXLACJKUCCHB-INIZCTEOSA-N
MW471.49 g/mol
LogP-2.48
Rot. Bonds11

About (2S)-3-methyl-2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]butanoic acid

(2S)-3-methyl-2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]butanoic acid (PubChem CID 73353110) has the molecular formula C18H25N5O8S and a molecular weight of 471.49 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]butanoic acid
PubChem CID73353110
Molecular FormulaC18H25N5O8S
Molecular Weight471.49 g/mol
Exact Mass471.14
IUPAC Name(2S)-3-methyl-2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C18H25N5O8S/c1-10(2)16(18(28)29)23-15(26)9-21-13(24)7-20-14(25)8-22-17(27)11-3-5-12(6-4-11)32(19,30)31/h3-6,10,16H,7-9H2,1-2H3,(H,20,25)(H,21,24)(H,22,27)(H,23,26)(H,28,29)(H2,19,30,31)/t16-/m0/s1
InChIKeyUDSXLACJKUCCHB-INIZCTEOSA-N
XLogP-2.48
TPSA213.86 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.49
LogP ≤ 5-2.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S)-3-methyl-2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]butanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 10325079
(2S)-3-methyl-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]butanoic acid
CID 54494581
(2S)-2-[(2-benzamidoacetyl)amino]-3-methylbutanoic acid
CID 11054996
(2R)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-methylbutanoic acid
CID 79009373
N-[2-oxo-2-(phosphanylmethylamino)ethyl]-4-sulfamoylbenzamide
CID 59991350
(2S)-3-(4-aminophenyl)-2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid
CID 73345532
(2S)-3-methyl-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]butanoic acid
CID 40551618
N-ethyl-4-sulfamoylbenzamide
CID 10242881
N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]benzamide
CID 2566678
2-[[6-amino-2-[(2-benzamidoacetyl)amino]hexanoyl]amino]-3-methylbutanoic acid
CID 78480818
N-(2-bromoprop-2-enyl)-4-sulfamoylbenzamide
CID 47441752
N-ethyl-4-sulfamoylbenzamide;N-methylmethanamine
CID 68596264

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]butanoic acid (CID 73353110) is (2S)-3-methyl-2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]butanoic acid is CC(C)[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]butanoic acid?
The InChIKey is UDSXLACJKUCCHB-INIZCTEOSA-N. The full InChI is InChI=1S/C18H25N5O8S/c1-10(2)16(18(28)29)23-15(26)9-21-13(24)7-20-14(25)8-22-17(27)11-3-5-12(6-4-11)32(19,30)31/h3-6,10,16H,7-9H2,1-2H3,(H,20,25)(H,21,24)(H,22,27)(H,23,26)(H,28,29)(H2,19,30,31)/t16-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]butanoic acid?
(2S)-3-methyl-2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]butanoic acid has a molecular weight of 471.49 g/mol, XLogP of -2.48, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]butanoic acid is sourced from PubChem (CID 73353110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).