3-[2-[[3,5-bis(phosphanyl)phenyl]methylcarbamoyl]-5-chlorophenyl]propanoic acid

C17H18ClNO3P2 — CID 142035566

IUPAC3-[2-[[3,5-bis(phosphanyl)phenyl]methylcarbamoyl]-5-chlorophenyl]propanoic acid
SMILESO=C(O)CCc1cc(Cl)ccc1C(=O)NCc1cc(P)cc(P)c1
InChIInChI=1S/C17H18ClNO3P2/c18-12-2-3-15(11(7-12)1-4-16(20)21)17(22)19-9-10-5-13(23)8-14(24)6-10/h2-3,5-8H,1,4,9,23-24H2,(H,19,22)(H,20,21)
InChIKeyHPCYYXWNIUTALL-UHFFFAOYSA-N
MW381.74 g/mol
LogP2.29
Rot. Bonds6

About 3-[2-[[3,5-bis(phosphanyl)phenyl]methylcarbamoyl]-5-chlorophenyl]propanoic acid

3-[2-[[3,5-bis(phosphanyl)phenyl]methylcarbamoyl]-5-chlorophenyl]propanoic acid (PubChem CID 142035566) has the molecular formula C17H18ClNO3P2 and a molecular weight of 381.74 g/mol. Its IUPAC name is 3-[2-[[3,5-bis(phosphanyl)phenyl]methylcarbamoyl]-5-chlorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[3,5-bis(phosphanyl)phenyl]methylcarbamoyl]-5-chlorophenyl]propanoic acid
PubChem CID142035566
Molecular FormulaC17H18ClNO3P2
Molecular Weight381.74 g/mol
Exact Mass381.05
IUPAC Name3-[2-[[3,5-bis(phosphanyl)phenyl]methylcarbamoyl]-5-chlorophenyl]propanoic acid
SMILESO=C(O)CCc1cc(Cl)ccc1C(=O)NCc1cc(P)cc(P)c1
InChIInChI=1S/C17H18ClNO3P2/c18-12-2-3-15(11(7-12)1-4-16(20)21)17(22)19-9-10-5-13(23)8-14(24)6-10/h2-3,5-8H,1,4,9,23-24H2,(H,19,22)(H,20,21)
InChIKeyHPCYYXWNIUTALL-UHFFFAOYSA-N
XLogP2.29
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.74
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(carboxymethyl)-5-chlorophenyl]propanoic acid
CID 118836350
N-[(4-chlorophenyl)methyl]-2,4-bis(hydroxymethyl)benzamide
CID 90945452
3-(5-chloro-2-phosphonophenyl)propanoic acid
CID 150711001
2,4-dichloro-N-[(3,5-difluorophenyl)methyl]benzamide
CID 37391840
N-[[4-(2-aminoethyl)phenyl]methyl]-2,4-dichlorobenzamide
CID 62502829
3-[3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]phenyl]propanoic acid
CID 59219280
4-chloro-2-hydroxy-N-[(2-hydroxyphenyl)methyl]benzamide
CID 115598912
2-amino-4-chloro-N-[(3-chlorophenyl)methyl]benzamide
CID 61111340
4-[(2-amino-4-chlorobenzoyl)amino]butanoic acid
CID 63110659
3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid
CID 69427035
2-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]acetic acid
CID 82479206
2-amino-4-chloro-N-[(4-ethylphenyl)methyl]benzamide
CID 106899083

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3,5-bis(phosphanyl)phenyl]methylcarbamoyl]-5-chlorophenyl]propanoic acid?
The IUPAC name of 3-[2-[[3,5-bis(phosphanyl)phenyl]methylcarbamoyl]-5-chlorophenyl]propanoic acid (CID 142035566) is 3-[2-[[3,5-bis(phosphanyl)phenyl]methylcarbamoyl]-5-chlorophenyl]propanoic acid.
What is the SMILES notation for 3-[2-[[3,5-bis(phosphanyl)phenyl]methylcarbamoyl]-5-chlorophenyl]propanoic acid?
The canonical SMILES for 3-[2-[[3,5-bis(phosphanyl)phenyl]methylcarbamoyl]-5-chlorophenyl]propanoic acid is O=C(O)CCc1cc(Cl)ccc1C(=O)NCc1cc(P)cc(P)c1.
What is the InChIKey of 3-[2-[[3,5-bis(phosphanyl)phenyl]methylcarbamoyl]-5-chlorophenyl]propanoic acid?
The InChIKey is HPCYYXWNIUTALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3P2/c18-12-2-3-15(11(7-12)1-4-16(20)21)17(22)19-9-10-5-13(23)8-14(24)6-10/h2-3,5-8H,1,4,9,23-24H2,(H,19,22)(H,20,21).
What are the key properties of 3-[2-[[3,5-bis(phosphanyl)phenyl]methylcarbamoyl]-5-chlorophenyl]propanoic acid?
3-[2-[[3,5-bis(phosphanyl)phenyl]methylcarbamoyl]-5-chlorophenyl]propanoic acid has a molecular weight of 381.74 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3,5-bis(phosphanyl)phenyl]methylcarbamoyl]-5-chlorophenyl]propanoic acid is sourced from PubChem (CID 142035566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).