3-[[2-[4-(butylcarbamoylamino)phenyl]acetyl]amino]-4-oxo-4-[[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]butanoic acid

C21H31N5O6S — CID 166690527

IUPAC3-[[2-[4-(butylcarbamoylamino)phenyl]acetyl]amino]-4-oxo-4-[[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]butanoic acid
SMILESCCCCNC(=O)Nc1ccc(CC(=O)NC(CC(=O)O)C(=O)NCC(=O)NCCS)cc1
InChIInChI=1S/C21H31N5O6S/c1-2-3-8-23-21(32)25-15-6-4-14(5-7-15)11-17(27)26-16(12-19(29)30)20(31)24-13-18(28)22-9-10-33/h4-7,16,33H,2-3,8-13H2,1H3,(H,22,28)(H,24,31)(H,26,27)(H,29,30)(H2,23,25,32)
InChIKeyLYZAQABWKQXANM-UHFFFAOYSA-N
MW481.58 g/mol
LogP0.27
Rot. Bonds14

About 3-[[2-[4-(butylcarbamoylamino)phenyl]acetyl]amino]-4-oxo-4-[[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]butanoic acid

3-[[2-[4-(butylcarbamoylamino)phenyl]acetyl]amino]-4-oxo-4-[[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]butanoic acid (PubChem CID 166690527) has the molecular formula C21H31N5O6S and a molecular weight of 481.58 g/mol. Its IUPAC name is 3-[[2-[4-(butylcarbamoylamino)phenyl]acetyl]amino]-4-oxo-4-[[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[2-[4-(butylcarbamoylamino)phenyl]acetyl]amino]-4-oxo-4-[[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]butanoic acid
PubChem CID166690527
Molecular FormulaC21H31N5O6S
Molecular Weight481.58 g/mol
Exact Mass481.20
IUPAC Name3-[[2-[4-(butylcarbamoylamino)phenyl]acetyl]amino]-4-oxo-4-[[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]butanoic acid
SMILESCCCCNC(=O)Nc1ccc(CC(=O)NC(CC(=O)O)C(=O)NCC(=O)NCCS)cc1
InChIInChI=1S/C21H31N5O6S/c1-2-3-8-23-21(32)25-15-6-4-14(5-7-15)11-17(27)26-16(12-19(29)30)20(31)24-13-18(28)22-9-10-33/h4-7,16,33H,2-3,8-13H2,1H3,(H,22,28)(H,24,31)(H,26,27)(H,29,30)(H2,23,25,32)
InChIKeyLYZAQABWKQXANM-UHFFFAOYSA-N
XLogP0.27
TPSA165.73 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.58
LogP ≤ 50.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(1S)-1-carboxy-5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(2-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 118460060
(2S)-2-[[1-carboxy-5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 144629408
4-[4-(butylcarbamoylamino)phenyl]butanoic acid
CID 68943734
(2S)-2-[5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-oxo-1-(2-sulfanylethylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentylcarbamoylamino]pentanedioic acid
CID 166722735
(2S)-2-[[(2R)-6-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-oxo-1-(2-sulfanylethylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]hexan-2-yl]carbamoylamino]pentanedioic acid
CID 129083125
4-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]butanoic acid
CID 122077972
(2S)-2-amino-N-[2-[[(2S)-1-[[2-(butylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-phenylpropanamide
CID 25153688
(3S)-4-(4-butoxyanilino)-3-[[2-(methylamino)acetyl]amino]-4-oxobutanoic acid
CID 126657091
1-(4-aminophenyl)-3-butylurea
CID 28785616
[4-[[4-(pentylcarbamoylamino)phenyl]methyl]phenyl]carbamic acid
CID 69144351
6-[(4-ethylphenyl)carbamoylamino]hexanoic acid
CID 61189525
N-[2-(butylamino)-2-oxoethyl]-2-(4-fluorophenyl)acetamide
CID 112990632

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(butylcarbamoylamino)phenyl]acetyl]amino]-4-oxo-4-[[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]butanoic acid?
The IUPAC name of 3-[[2-[4-(butylcarbamoylamino)phenyl]acetyl]amino]-4-oxo-4-[[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]butanoic acid (CID 166690527) is 3-[[2-[4-(butylcarbamoylamino)phenyl]acetyl]amino]-4-oxo-4-[[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]butanoic acid.
What is the SMILES notation for 3-[[2-[4-(butylcarbamoylamino)phenyl]acetyl]amino]-4-oxo-4-[[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]butanoic acid?
The canonical SMILES for 3-[[2-[4-(butylcarbamoylamino)phenyl]acetyl]amino]-4-oxo-4-[[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]butanoic acid is CCCCNC(=O)Nc1ccc(CC(=O)NC(CC(=O)O)C(=O)NCC(=O)NCCS)cc1.
What is the InChIKey of 3-[[2-[4-(butylcarbamoylamino)phenyl]acetyl]amino]-4-oxo-4-[[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]butanoic acid?
The InChIKey is LYZAQABWKQXANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O6S/c1-2-3-8-23-21(32)25-15-6-4-14(5-7-15)11-17(27)26-16(12-19(29)30)20(31)24-13-18(28)22-9-10-33/h4-7,16,33H,2-3,8-13H2,1H3,(H,22,28)(H,24,31)(H,26,27)(H,29,30)(H2,23,25,32).
What are the key properties of 3-[[2-[4-(butylcarbamoylamino)phenyl]acetyl]amino]-4-oxo-4-[[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]butanoic acid?
3-[[2-[4-(butylcarbamoylamino)phenyl]acetyl]amino]-4-oxo-4-[[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]butanoic acid has a molecular weight of 481.58 g/mol, XLogP of 0.27, 14 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-(butylcarbamoylamino)phenyl]acetyl]amino]-4-oxo-4-[[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]butanoic acid is sourced from PubChem (CID 166690527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).