2-(butylsulfonylamino)-3-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]propanoic acid

C20H30N4O5S — CID 10071844

IUPAC2-(butylsulfonylamino)-3-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]propanoic acid
SMILESCCCCS(=O)(=O)NC(CNC(=O)c1cccc(NC2=NCCCCC2)c1)C(=O)O
InChIInChI=1S/C20H30N4O5S/c1-2-3-12-30(28,29)24-17(20(26)27)14-22-19(25)15-8-7-9-16(13-15)23-18-10-5-4-6-11-21-18/h7-9,13,17,24H,2-6,10-12,14H2,1H3,(H,21,23)(H,22,25)(H,26,27)
InChIKeyVUENANMISWAKLO-UHFFFAOYSA-N
MW438.55 g/mol
LogP1.97
Rot. Bonds10

About 2-(butylsulfonylamino)-3-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]propanoic acid

2-(butylsulfonylamino)-3-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]propanoic acid (PubChem CID 10071844) has the molecular formula C20H30N4O5S and a molecular weight of 438.55 g/mol. Its IUPAC name is 2-(butylsulfonylamino)-3-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-(butylsulfonylamino)-3-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]propanoic acid
PubChem CID10071844
Molecular FormulaC20H30N4O5S
Molecular Weight438.55 g/mol
Exact Mass438.19
IUPAC Name2-(butylsulfonylamino)-3-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]propanoic acid
SMILESCCCCS(=O)(=O)NC(CNC(=O)c1cccc(NC2=NCCCCC2)c1)C(=O)O
InChIInChI=1S/C20H30N4O5S/c1-2-3-12-30(28,29)24-17(20(26)27)14-22-19(25)15-8-7-9-16(13-15)23-18-10-5-4-6-11-21-18/h7-9,13,17,24H,2-6,10-12,14H2,1H3,(H,21,23)(H,22,25)(H,26,27)
InChIKeyVUENANMISWAKLO-UHFFFAOYSA-N
XLogP1.97
TPSA136.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-(butylsulfonylamino)-3-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-(3,5-dichlorophenyl)-3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]propanoate
CID 22608527
3-[2-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]-3-pyridinyl]propanoic acid
CID 70060982
N-[3-(2,3,4,5-tetrahydropyridin-6-ylamino)phenyl]acetamide
CID 79508536
3-(3,5-dichlorophenyl)-3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 131721694
N-(3-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 7059356
(2S)-2-(butylsulfonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 18654134
2-(butylsulfonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10520024
N-ethyl-3-(2-methylpropylamino)benzamide
CID 43680721
3-(3-chloropropylsulfonylamino)-N-propylbenzamide
CID 60959205
N-[2-(diethylamino)-2-phenylethyl]-3-(ethylsulfonylamino)benzamide
CID 24671977
1-[[[3-(propylsulfonylamino)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544395
N-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(propylsulfonylamino)benzamide
CID 39925941

Frequently Asked Questions

What is the IUPAC name of 2-(butylsulfonylamino)-3-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]propanoic acid?
The IUPAC name of 2-(butylsulfonylamino)-3-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]propanoic acid (CID 10071844) is 2-(butylsulfonylamino)-3-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-(butylsulfonylamino)-3-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]propanoic acid?
The canonical SMILES for 2-(butylsulfonylamino)-3-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]propanoic acid is CCCCS(=O)(=O)NC(CNC(=O)c1cccc(NC2=NCCCCC2)c1)C(=O)O.
What is the InChIKey of 2-(butylsulfonylamino)-3-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]propanoic acid?
The InChIKey is VUENANMISWAKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O5S/c1-2-3-12-30(28,29)24-17(20(26)27)14-22-19(25)15-8-7-9-16(13-15)23-18-10-5-4-6-11-21-18/h7-9,13,17,24H,2-6,10-12,14H2,1H3,(H,21,23)(H,22,25)(H,26,27).
What are the key properties of 2-(butylsulfonylamino)-3-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]propanoic acid?
2-(butylsulfonylamino)-3-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]propanoic acid has a molecular weight of 438.55 g/mol, XLogP of 1.97, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylsulfonylamino)-3-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]propanoic acid is sourced from PubChem (CID 10071844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).