2-(benzenesulfonamido)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid

C16H23N3O7S — CID 67601329

IUPAC2-(benzenesulfonamido)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)NCC(=O)NCC(NS(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C16H23N3O7S/c1-16(2,3)26-15(23)18-10-13(20)17-9-12(14(21)22)19-27(24,25)11-7-5-4-6-8-11/h4-8,12,19H,9-10H2,1-3H3,(H,17,20)(H,18,23)(H,21,22)
InChIKeyUNTBRLIOLZLCFM-UHFFFAOYSA-N
MW401.44 g/mol
LogP0.06
Rot. Bonds8

About 2-(benzenesulfonamido)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid

2-(benzenesulfonamido)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid (PubChem CID 67601329) has the molecular formula C16H23N3O7S and a molecular weight of 401.44 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-(benzenesulfonamido)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid
PubChem CID67601329
Molecular FormulaC16H23N3O7S
Molecular Weight401.44 g/mol
Exact Mass401.13
IUPAC Name2-(benzenesulfonamido)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)NCC(=O)NCC(NS(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C16H23N3O7S/c1-16(2,3)26-15(23)18-10-13(20)17-9-12(14(21)22)19-27(24,25)11-7-5-4-6-8-11/h4-8,12,19H,9-10H2,1-3H3,(H,17,20)(H,18,23)(H,21,22)
InChIKeyUNTBRLIOLZLCFM-UHFFFAOYSA-N
XLogP0.06
TPSA150.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-(benzenesulfonamido)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 54264937
tert-butyl 3-benzamido-2-(benzenesulfonamido)propanoate
CID 67590480
tert-butyl (2S)-2-(benzenesulfonamido)-3-(propylamino)propanoate
CID 57187160
(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 3013735
(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
4-(benzenesulfonamido)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 22975704
(2S)-2-(benzoyloxyamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 147395256
tert-butyl N-[2-(benzylamino)-2-oxoethyl]carbamate;methanamine
CID 145259972
(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 18631841
2-(benzenesulfonamido)-3-[2-[2-(diaminomethylideneamino)ethoxy]ethoxycarbonylamino]propanoic acid
CID 20579610
tert-butyl N-[2-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 126589495

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid?
The IUPAC name of 2-(benzenesulfonamido)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid (CID 67601329) is 2-(benzenesulfonamido)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid.
What is the SMILES notation for 2-(benzenesulfonamido)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid?
The canonical SMILES for 2-(benzenesulfonamido)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid is CC(C)(C)OC(=O)NCC(=O)NCC(NS(=O)(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 2-(benzenesulfonamido)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid?
The InChIKey is UNTBRLIOLZLCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O7S/c1-16(2,3)26-15(23)18-10-13(20)17-9-12(14(21)22)19-27(24,25)11-7-5-4-6-8-11/h4-8,12,19H,9-10H2,1-3H3,(H,17,20)(H,18,23)(H,21,22).
What are the key properties of 2-(benzenesulfonamido)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid?
2-(benzenesulfonamido)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid has a molecular weight of 401.44 g/mol, XLogP of 0.06, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid is sourced from PubChem (CID 67601329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).