(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-nitroquinolin-6-yl)oxypropanoic acid

C17H19N3O7 — CID 162467591

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-nitroquinolin-6-yl)oxypropanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](COc1ccc2ncccc2c1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C17H19N3O7/c1-17(2,3)27-16(23)19-12(15(21)22)9-26-13-7-6-11-10(5-4-8-18-11)14(13)20(24)25/h4-8,12H,9H2,1-3H3,(H,19,23)(H,21,22)/t12-/m0/s1
InChIKeyIIOQARVHUUHKOB-LBPRGKRZSA-N
MW377.35 g/mol
LogP2.50
Rot. Bonds6

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-nitroquinolin-6-yl)oxypropanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-nitroquinolin-6-yl)oxypropanoic acid (PubChem CID 162467591) has the molecular formula C17H19N3O7 and a molecular weight of 377.35 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-nitroquinolin-6-yl)oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-nitroquinolin-6-yl)oxypropanoic acid
PubChem CID162467591
Molecular FormulaC17H19N3O7
Molecular Weight377.35 g/mol
Exact Mass377.12
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-nitroquinolin-6-yl)oxypropanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](COc1ccc2ncccc2c1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C17H19N3O7/c1-17(2,3)27-16(23)19-12(15(21)22)9-26-13-7-6-11-10(5-4-8-18-11)14(13)20(24)25/h4-8,12H,9H2,1-3H3,(H,19,23)(H,21,22)/t12-/m0/s1
InChIKeyIIOQARVHUUHKOB-LBPRGKRZSA-N
XLogP2.50
TPSA140.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 52.50
H-Bond Donors ≤ 52
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'}

Analyze (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-nitroquinolin-6-yl)oxypropanoic 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

2-(5-nitroquinolin-6-yl)oxyacetic acid
CID 114335171
(2S)-3-(3,5-difluoro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 118564277
(2S)-3-(3,5-difluoro-4-methyl-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 90344842
3-(2-bromo-6-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 77267687
(2S)-3-(5-chloro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67076714
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-nitronaphthalen-2-yl)propanoic acid
CID 170880797
3-(2-chlorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 118862711
3-(1-methyl-4-nitropyrazol-5-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 175026389
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)phenoxy]propanoic acid
CID 118862880
3-[(5-nitroquinolin-6-yl)oxymethyl]pentan-3-amine
CID 64571925
(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitro-3-pyridinyl)oxy]butanoic acid
CID 130314077
2-(5-nitroquinolin-6-yl)sulfanylpropanoic acid
CID 43809945

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-nitroquinolin-6-yl)oxypropanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-nitroquinolin-6-yl)oxypropanoic acid (CID 162467591) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-nitroquinolin-6-yl)oxypropanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-nitroquinolin-6-yl)oxypropanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-nitroquinolin-6-yl)oxypropanoic acid is CC(C)(C)OC(=O)N[C@@H](COc1ccc2ncccc2c1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-nitroquinolin-6-yl)oxypropanoic acid?
The InChIKey is IIOQARVHUUHKOB-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19N3O7/c1-17(2,3)27-16(23)19-12(15(21)22)9-26-13-7-6-11-10(5-4-8-18-11)14(13)20(24)25/h4-8,12H,9H2,1-3H3,(H,19,23)(H,21,22)/t12-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-nitroquinolin-6-yl)oxypropanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-nitroquinolin-6-yl)oxypropanoic acid has a molecular weight of 377.35 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-nitroquinolin-6-yl)oxypropanoic acid is sourced from PubChem (CID 162467591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).