octadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate

C33H51ClNO4P — CID 168741359

IUPACoctadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)[C@H](Cc1ccccc1)NP(=O)(Cl)Oc1ccccc1
InChIInChI=1S/C33H51ClNO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-28-38-33(36)32(29-30-24-19-17-20-25-30)35-40(34,37)39-31-26-21-18-22-27-31/h17-22,24-27,32H,2-16,23,28-29H2,1H3,(H,35,37)/t32-,40?/m0/s1
InChIKeySHUBFUXISQFTTE-OYQRFVQWSA-N
MW592.20 g/mol
LogP10.42
Rot. Bonds24

About octadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate

octadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate (PubChem CID 168741359) has the molecular formula C33H51ClNO4P and a molecular weight of 592.20 g/mol. Its IUPAC name is octadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameoctadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate
PubChem CID168741359
Molecular FormulaC33H51ClNO4P
Molecular Weight592.20 g/mol
Exact Mass591.32
IUPAC Nameoctadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)[C@H](Cc1ccccc1)NP(=O)(Cl)Oc1ccccc1
InChIInChI=1S/C33H51ClNO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-28-38-33(36)32(29-30-24-19-17-20-25-30)35-40(34,37)39-31-26-21-18-22-27-31/h17-22,24-27,32H,2-16,23,28-29H2,1H3,(H,35,37)/t32-,40?/m0/s1
InChIKeySHUBFUXISQFTTE-OYQRFVQWSA-N
XLogP10.42
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.20
LogP ≤ 510.42
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

tetradecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate
CID 168741409
heptadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate
CID 168741486
octyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate
CID 171611732
2-ethylbutyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate
CID 171611728
hexyl 2-benzamido-3-phenylpropanoate
CID 569464
decyl (2S)-2-[[[(2S)-1-decoxy-1-oxopropan-2-yl]oxy-(4-nitrophenoxy)phosphoryl]amino]-3-phenylpropanoate
CID 168741384
pentadecan-8-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate
CID 168741609
nonyl 3-phenyl-2-(propoxycarbonylamino)propanoate
CID 6423362
octyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 56675782
dodecyl 2-(2,2-dimethylpropoxycarbonylamino)-3-phenylpropanoate
CID 91719450
dimethyl (2R)-2-[[chloro(phenoxy)phosphoryl]amino]butanedioate
CID 11994048
octyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 20836705

Frequently Asked Questions

What is the IUPAC name of octadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate?
The IUPAC name of octadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate (CID 168741359) is octadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate.
What is the SMILES notation for octadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate?
The canonical SMILES for octadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate is CCCCCCCCCCCCCCCCCCOC(=O)[C@H](Cc1ccccc1)NP(=O)(Cl)Oc1ccccc1.
What is the InChIKey of octadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate?
The InChIKey is SHUBFUXISQFTTE-OYQRFVQWSA-N. The full InChI is InChI=1S/C33H51ClNO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-28-38-33(36)32(29-30-24-19-17-20-25-30)35-40(34,37)39-31-26-21-18-22-27-31/h17-22,24-27,32H,2-16,23,28-29H2,1H3,(H,35,37)/t32-,40?/m0/s1.
What are the key properties of octadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate?
octadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate has a molecular weight of 592.20 g/mol, XLogP of 10.42, 24 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate is sourced from PubChem (CID 168741359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).