methyl 2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]-3-phenylpropanoate

C31H31ClNO4P — CID 134976906

IUPACmethyl 2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)OCCP(Cl)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H31ClNO4P/c1-36-30(34)29(24-25-14-6-2-7-15-25)33-31(35)37-22-23-38(32,26-16-8-3-9-17-26,27-18-10-4-11-19-27)28-20-12-5-13-21-28/h2-21,29H,22-24H2,1H3,(H,33,35)
InChIKeyKDUXMMRXCAVZPB-UHFFFAOYSA-N
MW548.02 g/mol
LogP5.18
Rot. Bonds10

About methyl 2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]-3-phenylpropanoate

methyl 2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]-3-phenylpropanoate (PubChem CID 134976906) has the molecular formula C31H31ClNO4P and a molecular weight of 548.02 g/mol. Its IUPAC name is methyl 2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]-3-phenylpropanoate
PubChem CID134976906
Molecular FormulaC31H31ClNO4P
Molecular Weight548.02 g/mol
Exact Mass547.17
IUPAC Namemethyl 2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)OCCP(Cl)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H31ClNO4P/c1-36-30(34)29(24-25-14-6-2-7-15-25)33-31(35)37-22-23-38(32,26-16-8-3-9-17-26,27-18-10-4-11-19-27)28-20-12-5-13-21-28/h2-21,29H,22-24H2,1H3,(H,33,35)
InChIKeyKDUXMMRXCAVZPB-UHFFFAOYSA-N
XLogP5.18
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.02
LogP ≤ 55.18
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

methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 67401665
methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 59585305
methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118308465
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
benzyl (3R)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 26791006
methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296
3-(butoxycarbonylamino)-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid
CID 141381989
methyl (2S)-3-(4-butoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 68523256
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]-3-phenylpropanoate (CID 134976906) is methyl 2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)OCCP(Cl)(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]-3-phenylpropanoate?
The InChIKey is KDUXMMRXCAVZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClNO4P/c1-36-30(34)29(24-25-14-6-2-7-15-25)33-31(35)37-22-23-38(32,26-16-8-3-9-17-26,27-18-10-4-11-19-27)28-20-12-5-13-21-28/h2-21,29H,22-24H2,1H3,(H,33,35).
What are the key properties of methyl 2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]-3-phenylpropanoate?
methyl 2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]-3-phenylpropanoate has a molecular weight of 548.02 g/mol, XLogP of 5.18, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 134976906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).