benzyl (2S)-2-[[chloro-(4-methylphenoxy)phosphoryl]amino]propanoate

C17H19ClNO4P — CID 155759130

IUPACbenzyl (2S)-2-[[chloro-(4-methylphenoxy)phosphoryl]amino]propanoate
SMILESCc1ccc(OP(=O)(Cl)N[C@@H](C)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C17H19ClNO4P/c1-13-8-10-16(11-9-13)23-24(18,21)19-14(2)17(20)22-12-15-6-4-3-5-7-15/h3-11,14H,12H2,1-2H3,(H,19,21)/t14-,24?/m0/s1
InChIKeyPHFHBKQIYHILAX-LNYMIDHXSA-N
MW367.77 g/mol
LogP4.44
Rot. Bonds7

About benzyl (2S)-2-[[chloro-(4-methylphenoxy)phosphoryl]amino]propanoate

benzyl (2S)-2-[[chloro-(4-methylphenoxy)phosphoryl]amino]propanoate (PubChem CID 155759130) has the molecular formula C17H19ClNO4P and a molecular weight of 367.77 g/mol. Its IUPAC name is benzyl (2S)-2-[[chloro-(4-methylphenoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[chloro-(4-methylphenoxy)phosphoryl]amino]propanoate
PubChem CID155759130
Molecular FormulaC17H19ClNO4P
Molecular Weight367.77 g/mol
Exact Mass367.07
IUPAC Namebenzyl (2S)-2-[[chloro-(4-methylphenoxy)phosphoryl]amino]propanoate
SMILESCc1ccc(OP(=O)(Cl)N[C@@H](C)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C17H19ClNO4P/c1-13-8-10-16(11-9-13)23-24(18,21)19-14(2)17(20)22-12-15-6-4-3-5-7-15/h3-11,14H,12H2,1-2H3,(H,19,21)/t14-,24?/m0/s1
InChIKeyPHFHBKQIYHILAX-LNYMIDHXSA-N
XLogP4.44
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.77
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-[[4-methylpent-3-enyl-(4-methylphenoxy)phosphoryl]amino]propanoate;ethane
CID 166454062
benzyl (2S)-2-[[iodo(phenoxy)phosphoryl]amino]propanoate
CID 145274356
benzyl (2S)-2-[[(2-chlorophenoxy)-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[(2-chlorophenoxy)-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[(4-chlorophenoxy)-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[(4-chlorophenoxy)-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[(4-chlorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 161093827
heptadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate
CID 168741486
benzyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 129234873
benzyl (2S)-2-[[(4-bromophenoxy)-(4-methylphenoxy)phosphoryl]amino]-3-phenylpropanoate
CID 147334956
methyl (2S)-2-[[chloro-(4-methylphenoxy)phosphoryl]amino]-3-methylbutanoate
CID 46914183
ethyl (2S)-2-[[chloro-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 58664005
benzyl (2S)-2-[[naphthalen-1-yloxy(phenoxy)phosphoryl]amino]propanoate
CID 146653962
ethyl (2S)-2-[[phenoxy(phenylmethoxymethyl)phosphoryl]amino]propanoate
CID 131990521
cyclobutyl 2-[[chloro(phenoxy)phosphoryl]amino]propanoate
CID 72517256
pentadecan-8-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate
CID 168741609

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[chloro-(4-methylphenoxy)phosphoryl]amino]propanoate?
The IUPAC name of benzyl (2S)-2-[[chloro-(4-methylphenoxy)phosphoryl]amino]propanoate (CID 155759130) is benzyl (2S)-2-[[chloro-(4-methylphenoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[[chloro-(4-methylphenoxy)phosphoryl]amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[[chloro-(4-methylphenoxy)phosphoryl]amino]propanoate is Cc1ccc(OP(=O)(Cl)N[C@@H](C)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2S)-2-[[chloro-(4-methylphenoxy)phosphoryl]amino]propanoate?
The InChIKey is PHFHBKQIYHILAX-LNYMIDHXSA-N. The full InChI is InChI=1S/C17H19ClNO4P/c1-13-8-10-16(11-9-13)23-24(18,21)19-14(2)17(20)22-12-15-6-4-3-5-7-15/h3-11,14H,12H2,1-2H3,(H,19,21)/t14-,24?/m0/s1.
What are the key properties of benzyl (2S)-2-[[chloro-(4-methylphenoxy)phosphoryl]amino]propanoate?
benzyl (2S)-2-[[chloro-(4-methylphenoxy)phosphoryl]amino]propanoate has a molecular weight of 367.77 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[chloro-(4-methylphenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 155759130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).