(2S)-2-amino-3-[5-(2-chlorophenoxy)-2-nitrophenyl]propanoic acid

C15H13ClN2O5 — CID 68781640

IUPAC(2S)-2-amino-3-[5-(2-chlorophenoxy)-2-nitrophenyl]propanoic acid
SMILESN[C@@H](Cc1cc(Oc2ccccc2Cl)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C15H13ClN2O5/c16-11-3-1-2-4-14(11)23-10-5-6-13(18(21)22)9(7-10)8-12(17)15(19)20/h1-7,12H,8,17H2,(H,19,20)/t12-/m0/s1
InChIKeyVBOZIKIVLSZYDM-LBPRGKRZSA-N
MW336.73 g/mol
LogP2.99
Rot. Bonds6

About (2S)-2-amino-3-[5-(2-chlorophenoxy)-2-nitrophenyl]propanoic acid

(2S)-2-amino-3-[5-(2-chlorophenoxy)-2-nitrophenyl]propanoic acid (PubChem CID 68781640) has the molecular formula C15H13ClN2O5 and a molecular weight of 336.73 g/mol. Its IUPAC name is (2S)-2-amino-3-[5-(2-chlorophenoxy)-2-nitrophenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[5-(2-chlorophenoxy)-2-nitrophenyl]propanoic acid
PubChem CID68781640
Molecular FormulaC15H13ClN2O5
Molecular Weight336.73 g/mol
Exact Mass336.05
IUPAC Name(2S)-2-amino-3-[5-(2-chlorophenoxy)-2-nitrophenyl]propanoic acid
SMILESN[C@@H](Cc1cc(Oc2ccccc2Cl)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C15H13ClN2O5/c16-11-3-1-2-4-14(11)23-10-5-6-13(18(21)22)9(7-10)8-12(17)15(19)20/h1-7,12H,8,17H2,(H,19,20)/t12-/m0/s1
InChIKeyVBOZIKIVLSZYDM-LBPRGKRZSA-N
XLogP2.99
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.73
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-amino-3-(5-cyano-2-nitrophenyl)propanoic acid
CID 141330960
5-(2-chlorophenoxy)-N-ethyl-2-nitroaniline
CID 70464869
methyl 2-[2-[5-(2-chlorophenoxy)-2-nitrophenoxy]phenoxy]acetate
CID 57130868
4-(2-chlorophenoxy)aniline;3-nitro-4-phenoxyaniline
CID 157443998
(2-nitro-5-phenoxyphenyl)methanamine
CID 141138055
(2R)-2-amino-3-(4-hydroxy-2-nitrophenyl)propanoic acid
CID 134160007
3-[4-(2-chlorophenoxy)phenyl]-2-phenylpropanoic acid
CID 22684959
(2S)-2-amino-3-[2-(2-nitrophenyl)sulfanylphenyl]propanoic acid
CID 91873682
1-chloro-2-(chloromethyl)-3-(3-chloro-4-nitrophenoxy)benzene
CID 63566974
2-phenylmethoxyethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]acetate
CID 54163100
(2R)-2-amino-3-(2-fluoro-3-nitrophenyl)propanoic acid
CID 103852447
2-amino-3-(2,3-dimethoxy-6-nitrophenyl)propanoic acid
CID 170879641

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[5-(2-chlorophenoxy)-2-nitrophenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[5-(2-chlorophenoxy)-2-nitrophenyl]propanoic acid (CID 68781640) is (2S)-2-amino-3-[5-(2-chlorophenoxy)-2-nitrophenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[5-(2-chlorophenoxy)-2-nitrophenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[5-(2-chlorophenoxy)-2-nitrophenyl]propanoic acid is N[C@@H](Cc1cc(Oc2ccccc2Cl)ccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[5-(2-chlorophenoxy)-2-nitrophenyl]propanoic acid?
The InChIKey is VBOZIKIVLSZYDM-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H13ClN2O5/c16-11-3-1-2-4-14(11)23-10-5-6-13(18(21)22)9(7-10)8-12(17)15(19)20/h1-7,12H,8,17H2,(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-3-[5-(2-chlorophenoxy)-2-nitrophenyl]propanoic acid?
(2S)-2-amino-3-[5-(2-chlorophenoxy)-2-nitrophenyl]propanoic acid has a molecular weight of 336.73 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[5-(2-chlorophenoxy)-2-nitrophenyl]propanoic acid is sourced from PubChem (CID 68781640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).