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

C29H43ClNO4P — CID 168741409

IUPACtetradecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate
SMILESCCCCCCCCCCCCCCOC(=O)[C@H](Cc1ccccc1)NP(=O)(Cl)Oc1ccccc1
InChIInChI=1S/C29H43ClNO4P/c1-2-3-4-5-6-7-8-9-10-11-12-19-24-34-29(32)28(25-26-20-15-13-16-21-26)31-36(30,33)35-27-22-17-14-18-23-27/h13-18,20-23,28H,2-12,19,24-25H2,1H3,(H,31,33)/t28-,36?/m0/s1
InChIKeyYDJXVPUXOCYVDO-IKAFLCQNSA-N
MW536.09 g/mol
LogP8.86
Rot. Bonds20

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

tetradecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate (PubChem CID 168741409) has the molecular formula C29H43ClNO4P and a molecular weight of 536.09 g/mol. Its IUPAC name is tetradecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nametetradecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate
PubChem CID168741409
Molecular FormulaC29H43ClNO4P
Molecular Weight536.09 g/mol
Exact Mass535.26
IUPAC Nametetradecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate
SMILESCCCCCCCCCCCCCCOC(=O)[C@H](Cc1ccccc1)NP(=O)(Cl)Oc1ccccc1
InChIInChI=1S/C29H43ClNO4P/c1-2-3-4-5-6-7-8-9-10-11-12-19-24-34-29(32)28(25-26-20-15-13-16-21-26)31-36(30,33)35-27-22-17-14-18-23-27/h13-18,20-23,28H,2-12,19,24-25H2,1H3,(H,31,33)/t28-,36?/m0/s1
InChIKeyYDJXVPUXOCYVDO-IKAFLCQNSA-N
XLogP8.86
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.09
LogP ≤ 58.86
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

octadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate
CID 168741359
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 tetradecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate?
The IUPAC name of tetradecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate (CID 168741409) is tetradecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate.
What is the SMILES notation for tetradecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate?
The canonical SMILES for tetradecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate is CCCCCCCCCCCCCCOC(=O)[C@H](Cc1ccccc1)NP(=O)(Cl)Oc1ccccc1.
What is the InChIKey of tetradecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate?
The InChIKey is YDJXVPUXOCYVDO-IKAFLCQNSA-N. The full InChI is InChI=1S/C29H43ClNO4P/c1-2-3-4-5-6-7-8-9-10-11-12-19-24-34-29(32)28(25-26-20-15-13-16-21-26)31-36(30,33)35-27-22-17-14-18-23-27/h13-18,20-23,28H,2-12,19,24-25H2,1H3,(H,31,33)/t28-,36?/m0/s1.
What are the key properties of tetradecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate?
tetradecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate has a molecular weight of 536.09 g/mol, XLogP of 8.86, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate is sourced from PubChem (CID 168741409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).