(2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenylsulfanylacetyl)amino]hexanoic acid

C24H33N3O5S2 — CID 58624308

IUPAC(2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenylsulfanylacetyl)amino]hexanoic acid
SMILESCC(C)CN([C@@H](CCCCNC(=O)CSc1ccccc1)C(=O)O)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C24H33N3O5S2/c1-18(2)16-27(34(31,32)21-13-11-19(25)12-14-21)22(24(29)30)10-6-7-15-26-23(28)17-33-20-8-4-3-5-9-20/h3-5,8-9,11-14,18,22H,6-7,10,15-17,25H2,1-2H3,(H,26,28)(H,29,30)/t22-/m0/s1
InChIKeyLCSZXYDUXHQDSV-QFIPXVFZSA-N
MW507.68 g/mol
LogP3.45
Rot. Bonds14

About (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenylsulfanylacetyl)amino]hexanoic acid

(2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenylsulfanylacetyl)amino]hexanoic acid (PubChem CID 58624308) has the molecular formula C24H33N3O5S2 and a molecular weight of 507.68 g/mol. Its IUPAC name is (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenylsulfanylacetyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenylsulfanylacetyl)amino]hexanoic acid
PubChem CID58624308
Molecular FormulaC24H33N3O5S2
Molecular Weight507.68 g/mol
Exact Mass507.19
IUPAC Name(2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenylsulfanylacetyl)amino]hexanoic acid
SMILESCC(C)CN([C@@H](CCCCNC(=O)CSc1ccccc1)C(=O)O)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C24H33N3O5S2/c1-18(2)16-27(34(31,32)21-13-11-19(25)12-14-21)22(24(29)30)10-6-7-15-26-23(28)17-33-20-8-4-3-5-9-20/h3-5,8-9,11-14,18,22H,6-7,10,15-17,25H2,1-2H3,(H,26,28)(H,29,30)/t22-/m0/s1
InChIKeyLCSZXYDUXHQDSV-QFIPXVFZSA-N
XLogP3.45
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.68
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(5S)-6-hydroxy-5-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]hexyl]-2-phenylsulfanylacetamide
CID 142084710
(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetyl]amino]hexanoic acid
CID 508578
(2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[3-(2,4-dimethoxyphenyl)propanoylamino]hexanoic acid
CID 10145077
(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-oxo-3-phenylpropanoyl)amino]hexanoic acid
CID 513412
(2S)-2-amino-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenylpropanamide
CID 513994
sodium (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[3-(2-methoxyphenyl)propanoylamino]hexanoate
CID 23667960
3-[(4-aminophenyl)sulfonyl-[6-(3,3-diphenylpropanoylamino)-1-hydroxyhexan-2-yl]amino]-2-methylpropanamide
CID 18009064
(2S)-6-[[(2S)-2-(benzenesulfonamido)pentanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
CID 508537
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
CID 3013752
potassium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenoxyacetyl)amino]hexanoate
CID 23676901
cesium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenoxyacetyl)amino]hexanoate
CID 23664201
N-[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(dimethylcarbamoylamino)-3,3-diphenylpropanamide
CID 18009054

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenylsulfanylacetyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenylsulfanylacetyl)amino]hexanoic acid (CID 58624308) is (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenylsulfanylacetyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenylsulfanylacetyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenylsulfanylacetyl)amino]hexanoic acid is CC(C)CN([C@@H](CCCCNC(=O)CSc1ccccc1)C(=O)O)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenylsulfanylacetyl)amino]hexanoic acid?
The InChIKey is LCSZXYDUXHQDSV-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H33N3O5S2/c1-18(2)16-27(34(31,32)21-13-11-19(25)12-14-21)22(24(29)30)10-6-7-15-26-23(28)17-33-20-8-4-3-5-9-20/h3-5,8-9,11-14,18,22H,6-7,10,15-17,25H2,1-2H3,(H,26,28)(H,29,30)/t22-/m0/s1.
What are the key properties of (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenylsulfanylacetyl)amino]hexanoic acid?
(2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenylsulfanylacetyl)amino]hexanoic acid has a molecular weight of 507.68 g/mol, XLogP of 3.45, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenylsulfanylacetyl)amino]hexanoic acid is sourced from PubChem (CID 58624308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).