(2,3,4,5,6-pentachlorophenyl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate

C25H19Cl5N2O5 — CID 98513238

IUPAC(2,3,4,5,6-pentachlorophenyl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
SMILESO=C(CNC(=O)OCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C25H19Cl5N2O5/c26-18-19(27)21(29)23(22(30)20(18)28)37-24(34)16(11-14-7-3-1-4-8-14)32-17(33)12-31-25(35)36-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,31,35)(H,32,33)/t16-/m0/s1
InChIKeyUFPXTDLMHJDQRW-INIZCTEOSA-N
MW604.70 g/mol
LogP6.51
Rot. Bonds9

About (2,3,4,5,6-pentachlorophenyl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate

(2,3,4,5,6-pentachlorophenyl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate (PubChem CID 98513238) has the molecular formula C25H19Cl5N2O5 and a molecular weight of 604.70 g/mol. Its IUPAC name is (2,3,4,5,6-pentachlorophenyl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentachlorophenyl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
PubChem CID98513238
Molecular FormulaC25H19Cl5N2O5
Molecular Weight604.70 g/mol
Exact Mass601.97
IUPAC Name(2,3,4,5,6-pentachlorophenyl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
SMILESO=C(CNC(=O)OCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C25H19Cl5N2O5/c26-18-19(27)21(29)23(22(30)20(18)28)37-24(34)16(11-14-7-3-1-4-8-14)32-17(33)12-31-25(35)36-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,31,35)(H,32,33)/t16-/m0/s1
InChIKeyUFPXTDLMHJDQRW-INIZCTEOSA-N
XLogP6.51
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.70
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

benzyl (2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate
CID 92526571
(2R)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 6992405
(2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid
CID 54179329
3-(4-hydroxyphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 3794429
(2S)-3-phenyl-2-[[2-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]acetyl]amino]propanoic acid
CID 14694143
benzyl N-[2-[[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]carbamate
CID 167053629
benzyl N-[2-[[(2S)-1-(2-acetylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate
CID 12919697
benzyl (2S)-2-[[2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]ethyl]carbamoylamino]acetyl]amino]-3-phenylpropanoate
CID 11104238
(2,3,4,5,6-pentachlorophenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 22790965
benzyl N-[2-[[1-[[1-(oxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate
CID 73126633
(2S)-2-[[3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]pentanedioic acid
CID 173435137
tert-butyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
CID 3103082

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentachlorophenyl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate?
The IUPAC name of (2,3,4,5,6-pentachlorophenyl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate (CID 98513238) is (2,3,4,5,6-pentachlorophenyl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate.
What is the SMILES notation for (2,3,4,5,6-pentachlorophenyl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate?
The canonical SMILES for (2,3,4,5,6-pentachlorophenyl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate is O=C(CNC(=O)OCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of (2,3,4,5,6-pentachlorophenyl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate?
The InChIKey is UFPXTDLMHJDQRW-INIZCTEOSA-N. The full InChI is InChI=1S/C25H19Cl5N2O5/c26-18-19(27)21(29)23(22(30)20(18)28)37-24(34)16(11-14-7-3-1-4-8-14)32-17(33)12-31-25(35)36-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,31,35)(H,32,33)/t16-/m0/s1.
What are the key properties of (2,3,4,5,6-pentachlorophenyl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate?
(2,3,4,5,6-pentachlorophenyl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate has a molecular weight of 604.70 g/mol, XLogP of 6.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentachlorophenyl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate is sourced from PubChem (CID 98513238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).