(3R)-3-[2-(2-methoxycarbonyl-6-nitrophenyl)propylamino]butanoic acid

C15H20N2O6 — CID 147137405

IUPAC(3R)-3-[2-(2-methoxycarbonyl-6-nitrophenyl)propylamino]butanoic acid
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1C(C)CN[C@H](C)CC(=O)O
InChIInChI=1S/C15H20N2O6/c1-9(8-16-10(2)7-13(18)19)14-11(15(20)23-3)5-4-6-12(14)17(21)22/h4-6,9-10,16H,7-8H2,1-3H3,(H,18,19)/t9?,10-/m1/s1
InChIKeyBRKXYMCDNXVSDB-QVDQXJPCSA-N
MW324.33 g/mol
LogP1.94
Rot. Bonds8

About (3R)-3-[2-(2-methoxycarbonyl-6-nitrophenyl)propylamino]butanoic acid

(3R)-3-[2-(2-methoxycarbonyl-6-nitrophenyl)propylamino]butanoic acid (PubChem CID 147137405) has the molecular formula C15H20N2O6 and a molecular weight of 324.33 g/mol. Its IUPAC name is (3R)-3-[2-(2-methoxycarbonyl-6-nitrophenyl)propylamino]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[2-(2-methoxycarbonyl-6-nitrophenyl)propylamino]butanoic acid
PubChem CID147137405
Molecular FormulaC15H20N2O6
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Name(3R)-3-[2-(2-methoxycarbonyl-6-nitrophenyl)propylamino]butanoic acid
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1C(C)CN[C@H](C)CC(=O)O
InChIInChI=1S/C15H20N2O6/c1-9(8-16-10(2)7-13(18)19)14-11(15(20)23-3)5-4-6-12(14)17(21)22/h4-6,9-10,16H,7-8H2,1-3H3,(H,18,19)/t9?,10-/m1/s1
InChIKeyBRKXYMCDNXVSDB-QVDQXJPCSA-N
XLogP1.94
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-(2-methoxycarbonyl-6-nitroanilino)butanoic acid
CID 121271847
methyl 2-(1-amino-2-hydroxyethyl)-3-nitrobenzoate
CID 117352620
methyl 2-[2-(benzylamino)propylamino]-3-nitrobenzoate
CID 14879828
methyl 2-[(1-methoxy-1-oxopropan-2-yl)amino]-3-nitrobenzoate
CID 119031144
methyl 3-nitro-2-(2-oxopropoxy)benzoate
CID 67071913
sodium;hydride;2-methoxycarbonyl-6-nitrobenzoic acid
CID 173336466
3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid
CID 81063337
methyl 2-benzoyl-3-nitrobenzoate
CID 13401215
3-nitro-2-(1-phenylethyl)benzenecarboperoxoic acid
CID 87332782
N-(1-cyanopropan-2-yl)-2-nitrobenzamide
CID 62090619
4-methyl-3-(2-nitrobenzoyl)oxypentanoic acid
CID 167613597
(3R)-3-(2-bromo-6-nitroanilino)butanoic acid
CID 121271764

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(2-methoxycarbonyl-6-nitrophenyl)propylamino]butanoic acid?
The IUPAC name of (3R)-3-[2-(2-methoxycarbonyl-6-nitrophenyl)propylamino]butanoic acid (CID 147137405) is (3R)-3-[2-(2-methoxycarbonyl-6-nitrophenyl)propylamino]butanoic acid.
What is the SMILES notation for (3R)-3-[2-(2-methoxycarbonyl-6-nitrophenyl)propylamino]butanoic acid?
The canonical SMILES for (3R)-3-[2-(2-methoxycarbonyl-6-nitrophenyl)propylamino]butanoic acid is COC(=O)c1cccc([N+](=O)[O-])c1C(C)CN[C@H](C)CC(=O)O.
What is the InChIKey of (3R)-3-[2-(2-methoxycarbonyl-6-nitrophenyl)propylamino]butanoic acid?
The InChIKey is BRKXYMCDNXVSDB-QVDQXJPCSA-N. The full InChI is InChI=1S/C15H20N2O6/c1-9(8-16-10(2)7-13(18)19)14-11(15(20)23-3)5-4-6-12(14)17(21)22/h4-6,9-10,16H,7-8H2,1-3H3,(H,18,19)/t9?,10-/m1/s1.
What are the key properties of (3R)-3-[2-(2-methoxycarbonyl-6-nitrophenyl)propylamino]butanoic acid?
(3R)-3-[2-(2-methoxycarbonyl-6-nitrophenyl)propylamino]butanoic acid has a molecular weight of 324.33 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(2-methoxycarbonyl-6-nitrophenyl)propylamino]butanoic acid is sourced from PubChem (CID 147137405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).