3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(3-nitrophenyl)sulfonylamino]phenyl]propanoic acid

C20H23N3O8S — CID 166728908

IUPAC3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(3-nitrophenyl)sulfonylamino]phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)NC(CC(=O)O)c1cccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C20H23N3O8S/c1-20(2,3)31-19(26)21-17(12-18(24)25)13-6-4-7-14(10-13)22-32(29,30)16-9-5-8-15(11-16)23(27)28/h4-11,17,22H,12H2,1-3H3,(H,21,26)(H,24,25)
InChIKeySSSVKQYMDQOIKH-UHFFFAOYSA-N
MW465.48 g/mol
LogP3.44
Rot. Bonds8

About 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(3-nitrophenyl)sulfonylamino]phenyl]propanoic acid

3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(3-nitrophenyl)sulfonylamino]phenyl]propanoic acid (PubChem CID 166728908) has the molecular formula C20H23N3O8S and a molecular weight of 465.48 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(3-nitrophenyl)sulfonylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(3-nitrophenyl)sulfonylamino]phenyl]propanoic acid
PubChem CID166728908
Molecular FormulaC20H23N3O8S
Molecular Weight465.48 g/mol
Exact Mass465.12
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(3-nitrophenyl)sulfonylamino]phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)NC(CC(=O)O)c1cccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C20H23N3O8S/c1-20(2,3)31-19(26)21-17(12-18(24)25)13-6-4-7-14(10-13)22-32(29,30)16-9-5-8-15(11-16)23(27)28/h4-11,17,22H,12H2,1-3H3,(H,21,26)(H,24,25)
InChIKeySSSVKQYMDQOIKH-UHFFFAOYSA-N
XLogP3.44
TPSA164.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

chloromethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrophenyl)propanoate
CID 165440771
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoic acid
CID 3786935
3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(propoxycarbonylamino)propanoic acid
CID 70190025
(3S)-3-(3-nitrophenyl)-3-(phenylcarbamoylamino)propanoic acid
CID 946506
(3S)-3-(3-nitrophenyl)-3-(prop-2-enoxycarbonylamino)propanoic acid
CID 166000765
3-[(3-nitrophenyl)sulfonylamino]benzoate
CID 7452082
(3S)-3-(2-methylpropoxycarbonylamino)-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid
CID 70189339
[3-[(3-nitrophenyl)sulfonylamino]phenyl]boronic acid
CID 52940009
(3R)-3-[[2-(4-methoxyphenyl)acetyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 1271486
(3S)-3-(3-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7010256
(3S)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7010245
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid
CID 2761784

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(3-nitrophenyl)sulfonylamino]phenyl]propanoic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(3-nitrophenyl)sulfonylamino]phenyl]propanoic acid (CID 166728908) is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(3-nitrophenyl)sulfonylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(3-nitrophenyl)sulfonylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(3-nitrophenyl)sulfonylamino]phenyl]propanoic acid is CC(C)(C)OC(=O)NC(CC(=O)O)c1cccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(3-nitrophenyl)sulfonylamino]phenyl]propanoic acid?
The InChIKey is SSSVKQYMDQOIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O8S/c1-20(2,3)31-19(26)21-17(12-18(24)25)13-6-4-7-14(10-13)22-32(29,30)16-9-5-8-15(11-16)23(27)28/h4-11,17,22H,12H2,1-3H3,(H,21,26)(H,24,25).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(3-nitrophenyl)sulfonylamino]phenyl]propanoic acid?
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(3-nitrophenyl)sulfonylamino]phenyl]propanoic acid has a molecular weight of 465.48 g/mol, XLogP of 3.44, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(3-nitrophenyl)sulfonylamino]phenyl]propanoic acid is sourced from PubChem (CID 166728908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).