(3R)-4-amino-3-[4-chloro-3-[(3-nitrophenyl)methyl]phenyl]butanoic acid;hydrochloride

C17H18Cl2N2O4 — CID 66725155

IUPAC(3R)-4-amino-3-[4-chloro-3-[(3-nitrophenyl)methyl]phenyl]butanoic acid;hydrochloride
SMILESCl.NCC(CC(=O)O)c1ccc(Cl)c(Cc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H17ClN2O4.ClH/c18-16-5-4-12(14(10-19)9-17(21)22)8-13(16)6-11-2-1-3-15(7-11)20(23)24;/h1-5,7-8,14H,6,9-10,19H2,(H,21,22);1H
InChIKeyBSWNBPOXBSVFQK-UHFFFAOYSA-N
MW385.25 g/mol
LogP3.78
Rot. Bonds7

About (3R)-4-amino-3-[4-chloro-3-[(3-nitrophenyl)methyl]phenyl]butanoic acid;hydrochloride

(3R)-4-amino-3-[4-chloro-3-[(3-nitrophenyl)methyl]phenyl]butanoic acid;hydrochloride (PubChem CID 66725155) has the molecular formula C17H18Cl2N2O4 and a molecular weight of 385.25 g/mol. Its IUPAC name is (3R)-4-amino-3-[4-chloro-3-[(3-nitrophenyl)methyl]phenyl]butanoic acid;hydrochloride.

Molecular Properties

Compound Name(3R)-4-amino-3-[4-chloro-3-[(3-nitrophenyl)methyl]phenyl]butanoic acid;hydrochloride
PubChem CID66725155
Molecular FormulaC17H18Cl2N2O4
Molecular Weight385.25 g/mol
Exact Mass384.06
IUPAC Name(3R)-4-amino-3-[4-chloro-3-[(3-nitrophenyl)methyl]phenyl]butanoic acid;hydrochloride
SMILESCl.NCC(CC(=O)O)c1ccc(Cl)c(Cc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H17ClN2O4.ClH/c18-16-5-4-12(14(10-19)9-17(21)22)8-13(16)6-11-2-1-3-15(7-11)20(23)24;/h1-5,7-8,14H,6,9-10,19H2,(H,21,22);1H
InChIKeyBSWNBPOXBSVFQK-UHFFFAOYSA-N
XLogP3.78
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.25
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chloroanilino]methyl]benzoic acid
CID 66725148
1-[(3-chlorophenyl)methyl]-3-nitrobenzene
CID 57038379
sodium 2-(3-nitrophenyl)acetate
CID 20571503
3-(2-chloro-5-nitrophenyl)-3-[(2-phenylacetyl)amino]propanoic acid
CID 4915880
3-nitro-4-[(3-nitrophenyl)methyl]benzoic acid
CID 88838656
N-[(2S)-1-aminopropan-2-yl]-3-(3-nitrophenyl)propanamide
CID 120505135
(3R)-4-amino-3-[4-chloro-3-[(1-oxidopyridin-1-ium-4-yl)methoxy]phenyl]butanoic acid
CID 57392797
1-chloro-2-(3-nitrophenyl)ethanamine;hydrochloride
CID 70459689
1-methyl-2-[(3-nitrophenyl)methyl]benzene
CID 174546856
8-(3-nitrophenyl)octanoic acid
CID 57120738
1-(2-chloro-5-nitrophenyl)-2-(3-chlorophenyl)ethanone
CID 148638353
2-[(3-nitrophenyl)methylsulfanyl]propan-1-amine
CID 66217864

Frequently Asked Questions

What is the IUPAC name of (3R)-4-amino-3-[4-chloro-3-[(3-nitrophenyl)methyl]phenyl]butanoic acid;hydrochloride?
The IUPAC name of (3R)-4-amino-3-[4-chloro-3-[(3-nitrophenyl)methyl]phenyl]butanoic acid;hydrochloride (CID 66725155) is (3R)-4-amino-3-[4-chloro-3-[(3-nitrophenyl)methyl]phenyl]butanoic acid;hydrochloride.
What is the SMILES notation for (3R)-4-amino-3-[4-chloro-3-[(3-nitrophenyl)methyl]phenyl]butanoic acid;hydrochloride?
The canonical SMILES for (3R)-4-amino-3-[4-chloro-3-[(3-nitrophenyl)methyl]phenyl]butanoic acid;hydrochloride is Cl.NCC(CC(=O)O)c1ccc(Cl)c(Cc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of (3R)-4-amino-3-[4-chloro-3-[(3-nitrophenyl)methyl]phenyl]butanoic acid;hydrochloride?
The InChIKey is BSWNBPOXBSVFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O4.ClH/c18-16-5-4-12(14(10-19)9-17(21)22)8-13(16)6-11-2-1-3-15(7-11)20(23)24;/h1-5,7-8,14H,6,9-10,19H2,(H,21,22);1H.
What are the key properties of (3R)-4-amino-3-[4-chloro-3-[(3-nitrophenyl)methyl]phenyl]butanoic acid;hydrochloride?
(3R)-4-amino-3-[4-chloro-3-[(3-nitrophenyl)methyl]phenyl]butanoic acid;hydrochloride has a molecular weight of 385.25 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-amino-3-[4-chloro-3-[(3-nitrophenyl)methyl]phenyl]butanoic acid;hydrochloride is sourced from PubChem (CID 66725155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).