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

C21H27ClNO4P — CID 171611728

IUPAC2-ethylbutyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate
SMILESCCC(CC)COC(=O)[C@H](Cc1ccccc1)NP(=O)(Cl)Oc1ccccc1
InChIInChI=1S/C21H27ClNO4P/c1-3-17(4-2)16-26-21(24)20(15-18-11-7-5-8-12-18)23-28(22,25)27-19-13-9-6-10-14-19/h5-14,17,20H,3-4,15-16H2,1-2H3,(H,23,25)/t20-,28?/m0/s1
InChIKeyHNTICLZXLYPEBA-CQHAJPFMSA-N
MW423.88 g/mol
LogP5.59
Rot. Bonds11

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

2-ethylbutyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate (PubChem CID 171611728) has the molecular formula C21H27ClNO4P and a molecular weight of 423.88 g/mol. Its IUPAC name is 2-ethylbutyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Name2-ethylbutyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate
PubChem CID171611728
Molecular FormulaC21H27ClNO4P
Molecular Weight423.88 g/mol
Exact Mass423.14
IUPAC Name2-ethylbutyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate
SMILESCCC(CC)COC(=O)[C@H](Cc1ccccc1)NP(=O)(Cl)Oc1ccccc1
InChIInChI=1S/C21H27ClNO4P/c1-3-17(4-2)16-26-21(24)20(15-18-11-7-5-8-12-18)23-28(22,25)27-19-13-9-6-10-14-19/h5-14,17,20H,3-4,15-16H2,1-2H3,(H,23,25)/t20-,28?/m0/s1
InChIKeyHNTICLZXLYPEBA-CQHAJPFMSA-N
XLogP5.59
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.88
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate?
The IUPAC name of 2-ethylbutyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate (CID 171611728) is 2-ethylbutyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate.
What is the SMILES notation for 2-ethylbutyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate?
The canonical SMILES for 2-ethylbutyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate is CCC(CC)COC(=O)[C@H](Cc1ccccc1)NP(=O)(Cl)Oc1ccccc1.
What is the InChIKey of 2-ethylbutyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate?
The InChIKey is HNTICLZXLYPEBA-CQHAJPFMSA-N. The full InChI is InChI=1S/C21H27ClNO4P/c1-3-17(4-2)16-26-21(24)20(15-18-11-7-5-8-12-18)23-28(22,25)27-19-13-9-6-10-14-19/h5-14,17,20H,3-4,15-16H2,1-2H3,(H,23,25)/t20-,28?/m0/s1.
What are the key properties of 2-ethylbutyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate?
2-ethylbutyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate has a molecular weight of 423.88 g/mol, XLogP of 5.59, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate is sourced from PubChem (CID 171611728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).