butyl (2S)-2-[[2-(benzenesulfonamido)acetyl]amino]-3-(benzylcarbamoylamino)propanoate

C23H30N4O6S — CID 70868792

IUPACbutyl (2S)-2-[[2-(benzenesulfonamido)acetyl]amino]-3-(benzylcarbamoylamino)propanoate
SMILESCCCCOC(=O)[C@H](CNC(=O)NCc1ccccc1)NC(=O)CNS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H30N4O6S/c1-2-3-14-33-22(29)20(16-25-23(30)24-15-18-10-6-4-7-11-18)27-21(28)17-26-34(31,32)19-12-8-5-9-13-19/h4-13,20,26H,2-3,14-17H2,1H3,(H,27,28)(H2,24,25,30)/t20-/m0/s1
InChIKeyGDCAJEDZZCSLRK-FQEVSTJZSA-N
MW490.58 g/mol
LogP1.29
Rot. Bonds13

About butyl (2S)-2-[[2-(benzenesulfonamido)acetyl]amino]-3-(benzylcarbamoylamino)propanoate

butyl (2S)-2-[[2-(benzenesulfonamido)acetyl]amino]-3-(benzylcarbamoylamino)propanoate (PubChem CID 70868792) has the molecular formula C23H30N4O6S and a molecular weight of 490.58 g/mol. Its IUPAC name is butyl (2S)-2-[[2-(benzenesulfonamido)acetyl]amino]-3-(benzylcarbamoylamino)propanoate.

Molecular Properties

Compound Namebutyl (2S)-2-[[2-(benzenesulfonamido)acetyl]amino]-3-(benzylcarbamoylamino)propanoate
PubChem CID70868792
Molecular FormulaC23H30N4O6S
Molecular Weight490.58 g/mol
Exact Mass490.19
IUPAC Namebutyl (2S)-2-[[2-(benzenesulfonamido)acetyl]amino]-3-(benzylcarbamoylamino)propanoate
SMILESCCCCOC(=O)[C@H](CNC(=O)NCc1ccccc1)NC(=O)CNS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H30N4O6S/c1-2-3-14-33-22(29)20(16-25-23(30)24-15-18-10-6-4-7-11-18)27-21(28)17-26-34(31,32)19-12-8-5-9-13-19/h4-13,20,26H,2-3,14-17H2,1H3,(H,27,28)(H2,24,25,30)/t20-/m0/s1
InChIKeyGDCAJEDZZCSLRK-FQEVSTJZSA-N
XLogP1.29
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-(benzylcarbamoylamino)-3-hydroxybut-3-en-2-yl]-2-(naphthalen-2-ylsulfonylamino)acetamide;propane
CID 143367480
2-[[2-(benzenesulfonamido)acetyl]amino]-N-benzylacetamide
CID 5073873
2-(benzenesulfonamido)-N-[(4-methoxyphenyl)methyl]acetamide
CID 112992791
N-[[4-(aminomethyl)phenyl]methyl]-2-[[3-(4-ethoxyphenyl)-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]propanoyl]amino]-3-phenylpropanamide
CID 71185493
methyl 2-[[2-[(4-bromophenyl)sulfonylamino]acetyl]amino]-3-phenylpropanoate
CID 3256543
butyl 2-(benzylcarbamoyl)benzoate
CID 2306166
N-[2-[2-(4-butylbenzoyl)hydrazinyl]-2-oxoethyl]benzenesulfonamide
CID 9089374
methyl 2-[[2-[(4-iodophenyl)sulfonylamino]acetyl]amino]hexanoate
CID 3760299
octyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 56675782
N-benzyl-2-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]propanamide
CID 56548673
ethyl 4-[[4-(benzylamino)-4-oxobutyl]sulfamoyl]benzoate
CID 9336603
butyl 3-phenyl-2-(propan-2-ylamino)propanoate
CID 146262940

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-[[2-(benzenesulfonamido)acetyl]amino]-3-(benzylcarbamoylamino)propanoate?
The IUPAC name of butyl (2S)-2-[[2-(benzenesulfonamido)acetyl]amino]-3-(benzylcarbamoylamino)propanoate (CID 70868792) is butyl (2S)-2-[[2-(benzenesulfonamido)acetyl]amino]-3-(benzylcarbamoylamino)propanoate.
What is the SMILES notation for butyl (2S)-2-[[2-(benzenesulfonamido)acetyl]amino]-3-(benzylcarbamoylamino)propanoate?
The canonical SMILES for butyl (2S)-2-[[2-(benzenesulfonamido)acetyl]amino]-3-(benzylcarbamoylamino)propanoate is CCCCOC(=O)[C@H](CNC(=O)NCc1ccccc1)NC(=O)CNS(=O)(=O)c1ccccc1.
What is the InChIKey of butyl (2S)-2-[[2-(benzenesulfonamido)acetyl]amino]-3-(benzylcarbamoylamino)propanoate?
The InChIKey is GDCAJEDZZCSLRK-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H30N4O6S/c1-2-3-14-33-22(29)20(16-25-23(30)24-15-18-10-6-4-7-11-18)27-21(28)17-26-34(31,32)19-12-8-5-9-13-19/h4-13,20,26H,2-3,14-17H2,1H3,(H,27,28)(H2,24,25,30)/t20-/m0/s1.
What are the key properties of butyl (2S)-2-[[2-(benzenesulfonamido)acetyl]amino]-3-(benzylcarbamoylamino)propanoate?
butyl (2S)-2-[[2-(benzenesulfonamido)acetyl]amino]-3-(benzylcarbamoylamino)propanoate has a molecular weight of 490.58 g/mol, XLogP of 1.29, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-[[2-(benzenesulfonamido)acetyl]amino]-3-(benzylcarbamoylamino)propanoate is sourced from PubChem (CID 70868792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).