2-[[chloro-[6-[(2S)-1-methoxy-1-oxopropan-2-yl]naphthalen-2-yl]oxyphosphoryl]amino]-3-methylbutanoic acid

C19H23ClNO6P — CID 87147748

IUPAC2-[[chloro-[6-[(2S)-1-methoxy-1-oxopropan-2-yl]naphthalen-2-yl]oxyphosphoryl]amino]-3-methylbutanoic acid
SMILESCOC(=O)[C@@H](C)c1ccc2cc(OP(=O)(Cl)NC(C(=O)O)C(C)C)ccc2c1
InChIInChI=1S/C19H23ClNO6P/c1-11(2)17(18(22)23)21-28(20,25)27-16-8-7-14-9-13(5-6-15(14)10-16)12(3)19(24)26-4/h5-12,17H,1-4H3,(H,21,25)(H,22,23)/t12-,17?,28?/m0/s1
InChIKeyQHJICRVPIJOZRN-FVVGSNHNSA-N
MW427.82 g/mol
LogP4.54
Rot. Bonds8

About 2-[[chloro-[6-[(2S)-1-methoxy-1-oxopropan-2-yl]naphthalen-2-yl]oxyphosphoryl]amino]-3-methylbutanoic acid

2-[[chloro-[6-[(2S)-1-methoxy-1-oxopropan-2-yl]naphthalen-2-yl]oxyphosphoryl]amino]-3-methylbutanoic acid (PubChem CID 87147748) has the molecular formula C19H23ClNO6P and a molecular weight of 427.82 g/mol. Its IUPAC name is 2-[[chloro-[6-[(2S)-1-methoxy-1-oxopropan-2-yl]naphthalen-2-yl]oxyphosphoryl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[chloro-[6-[(2S)-1-methoxy-1-oxopropan-2-yl]naphthalen-2-yl]oxyphosphoryl]amino]-3-methylbutanoic acid
PubChem CID87147748
Molecular FormulaC19H23ClNO6P
Molecular Weight427.82 g/mol
Exact Mass427.10
IUPAC Name2-[[chloro-[6-[(2S)-1-methoxy-1-oxopropan-2-yl]naphthalen-2-yl]oxyphosphoryl]amino]-3-methylbutanoic acid
SMILESCOC(=O)[C@@H](C)c1ccc2cc(OP(=O)(Cl)NC(C(=O)O)C(C)C)ccc2c1
InChIInChI=1S/C19H23ClNO6P/c1-11(2)17(18(22)23)21-28(20,25)27-16-8-7-14-9-13(5-6-15(14)10-16)12(3)19(24)26-4/h5-12,17H,1-4H3,(H,21,25)(H,22,23)/t12-,17?,28?/m0/s1
InChIKeyQHJICRVPIJOZRN-FVVGSNHNSA-N
XLogP4.54
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.82
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-[[chloro-[6-[(2S)-1-methoxy-1-oxopropan-2-yl]naphthalen-2-yl]oxyphosphoryl]amino]-3-methylbutanoic 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

methyl 2-[6-[chloro-[[1-(2,2-dimethylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]oxynaphthalen-2-yl]propanoate
CID 90965386
methyl (2S)-2-[[chloro-(4-methylphenoxy)phosphoryl]amino]-3-methylbutanoate
CID 46914183
methyl 2-(6-fluoronaphthalen-2-yl)propanoate
CID 70591707
chloro (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 90693422
methyl 2-[6-(2-methoxy-2-oxoethoxy)naphthalen-2-yl]propanoate
CID 59253984
methyl 2-(6-methylsulfanylnaphthalen-2-yl)propanoate
CID 21412612
methyl 2-(6-bromonaphthalen-2-yl)propanoate
CID 154165948
2-methoxyethyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261822
(2R)-2-(7-methoxynaphthalen-2-yl)propanoic acid
CID 93477602
potassium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 174215246
sodium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 173070735
magnesium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 174047871

Frequently Asked Questions

What is the IUPAC name of 2-[[chloro-[6-[(2S)-1-methoxy-1-oxopropan-2-yl]naphthalen-2-yl]oxyphosphoryl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[chloro-[6-[(2S)-1-methoxy-1-oxopropan-2-yl]naphthalen-2-yl]oxyphosphoryl]amino]-3-methylbutanoic acid (CID 87147748) is 2-[[chloro-[6-[(2S)-1-methoxy-1-oxopropan-2-yl]naphthalen-2-yl]oxyphosphoryl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[chloro-[6-[(2S)-1-methoxy-1-oxopropan-2-yl]naphthalen-2-yl]oxyphosphoryl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[chloro-[6-[(2S)-1-methoxy-1-oxopropan-2-yl]naphthalen-2-yl]oxyphosphoryl]amino]-3-methylbutanoic acid is COC(=O)[C@@H](C)c1ccc2cc(OP(=O)(Cl)NC(C(=O)O)C(C)C)ccc2c1.
What is the InChIKey of 2-[[chloro-[6-[(2S)-1-methoxy-1-oxopropan-2-yl]naphthalen-2-yl]oxyphosphoryl]amino]-3-methylbutanoic acid?
The InChIKey is QHJICRVPIJOZRN-FVVGSNHNSA-N. The full InChI is InChI=1S/C19H23ClNO6P/c1-11(2)17(18(22)23)21-28(20,25)27-16-8-7-14-9-13(5-6-15(14)10-16)12(3)19(24)26-4/h5-12,17H,1-4H3,(H,21,25)(H,22,23)/t12-,17?,28?/m0/s1.
What are the key properties of 2-[[chloro-[6-[(2S)-1-methoxy-1-oxopropan-2-yl]naphthalen-2-yl]oxyphosphoryl]amino]-3-methylbutanoic acid?
2-[[chloro-[6-[(2S)-1-methoxy-1-oxopropan-2-yl]naphthalen-2-yl]oxyphosphoryl]amino]-3-methylbutanoic acid has a molecular weight of 427.82 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[chloro-[6-[(2S)-1-methoxy-1-oxopropan-2-yl]naphthalen-2-yl]oxyphosphoryl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 87147748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).