butyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate

C17H21ClNO4P — CID 59483399

IUPACbutyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate
SMILESCCCCOC(=O)[C@H](C)NP(=O)(Cl)Oc1cccc2ccccc12
InChIInChI=1S/C17H21ClNO4P/c1-3-4-12-22-17(20)13(2)19-24(18,21)23-16-11-7-9-14-8-5-6-10-15(14)16/h5-11,13H,3-4,12H2,1-2H3,(H,19,21)/t13-,24?/m0/s1
InChIKeyZCYDLWZWSYHRGF-LNHXHEARSA-N
MW369.79 g/mol
LogP4.89
Rot. Bonds8

About butyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate

butyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate (PubChem CID 59483399) has the molecular formula C17H21ClNO4P and a molecular weight of 369.79 g/mol. Its IUPAC name is butyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Namebutyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate
PubChem CID59483399
Molecular FormulaC17H21ClNO4P
Molecular Weight369.79 g/mol
Exact Mass369.09
IUPAC Namebutyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate
SMILESCCCCOC(=O)[C@H](C)NP(=O)(Cl)Oc1cccc2ccccc12
InChIInChI=1S/C17H21ClNO4P/c1-3-4-12-22-17(20)13(2)19-24(18,21)23-16-11-7-9-14-8-5-6-10-15(14)16/h5-11,13H,3-4,12H2,1-2H3,(H,19,21)/t13-,24?/m0/s1
InChIKeyZCYDLWZWSYHRGF-LNHXHEARSA-N
XLogP4.89
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.79
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]butan-2-one
CID 58369210
heptadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate
CID 168741486
3-chloropropyl 2-[[(2-methyl-3-oxobutoxy)-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 123688107
2,2-dimethylpropyl (2R)-2-[[methyl(naphthalen-1-yloxy)phosphoryl]amino]propanoate
CID 122532077
methyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]-3-phenylpropanoate
CID 11502299
prop-2-enyl 7-[[[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]-naphthalen-1-yloxyphosphoryl]methyl]naphthalene-2-carboxylate
CID 170039228
ethyl (2R)-2-[[chloro-[2-(3-methoxy-3-oxopropyl)phenoxy]phosphoryl]amino]propanoate
CID 87527133
cyclopropylmethyl 2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]-3-methylbutanoate
CID 87148068
2-methylpropyl 2-[[chloro-(2-chlorophenoxy)phosphoryl]amino]propanoate
CID 123543136
benzyl (2S)-2-[[naphthalen-1-yloxy(phenoxy)phosphoryl]amino]propanoate
CID 146653962
[chloro(naphthalen-1-yloxy)phosphoryl] (2S)-2-[(2-methylpropan-2-yl)oxyamino]propanoate
CID 87292222
2,2-dimethylpropyl (2S)-2-[[tert-butyl(naphthalen-1-yloxy)phosphinothioyl]amino]propanoate
CID 122527458

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate?
The IUPAC name of butyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate (CID 59483399) is butyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate.
What is the SMILES notation for butyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate?
The canonical SMILES for butyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate is CCCCOC(=O)[C@H](C)NP(=O)(Cl)Oc1cccc2ccccc12.
What is the InChIKey of butyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate?
The InChIKey is ZCYDLWZWSYHRGF-LNHXHEARSA-N. The full InChI is InChI=1S/C17H21ClNO4P/c1-3-4-12-22-17(20)13(2)19-24(18,21)23-16-11-7-9-14-8-5-6-10-15(14)16/h5-11,13H,3-4,12H2,1-2H3,(H,19,21)/t13-,24?/m0/s1.
What are the key properties of butyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate?
butyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate has a molecular weight of 369.79 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 59483399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).