5-(3-chloro-4-fluorophenyl)-4-(phenylmethoxycarbonylamino)pentanoic acid

C19H19ClFNO4 — CID 103775222

IUPAC5-(3-chloro-4-fluorophenyl)-4-(phenylmethoxycarbonylamino)pentanoic acid
SMILESO=C(O)CCC(Cc1ccc(F)c(Cl)c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H19ClFNO4/c20-16-11-14(6-8-17(16)21)10-15(7-9-18(23)24)22-19(25)26-12-13-4-2-1-3-5-13/h1-6,8,11,15H,7,9-10,12H2,(H,22,25)(H,23,24)
InChIKeyJJZUDIYCHBXRIR-UHFFFAOYSA-N
MW379.82 g/mol
LogP4.18
Rot. Bonds8

About 5-(3-chloro-4-fluorophenyl)-4-(phenylmethoxycarbonylamino)pentanoic acid

5-(3-chloro-4-fluorophenyl)-4-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 103775222) has the molecular formula C19H19ClFNO4 and a molecular weight of 379.82 g/mol. Its IUPAC name is 5-(3-chloro-4-fluorophenyl)-4-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name5-(3-chloro-4-fluorophenyl)-4-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID103775222
Molecular FormulaC19H19ClFNO4
Molecular Weight379.82 g/mol
Exact Mass379.10
IUPAC Name5-(3-chloro-4-fluorophenyl)-4-(phenylmethoxycarbonylamino)pentanoic acid
SMILESO=C(O)CCC(Cc1ccc(F)c(Cl)c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H19ClFNO4/c20-16-11-14(6-8-17(16)21)10-15(7-9-18(23)24)22-19(25)26-12-13-4-2-1-3-5-13/h1-6,8,11,15H,7,9-10,12H2,(H,22,25)(H,23,24)
InChIKeyJJZUDIYCHBXRIR-UHFFFAOYSA-N
XLogP4.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.82
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-chloro-2-fluorophenyl)-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 104980215
5-(3-chloro-2-fluorophenyl)-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 104930300
benzyl N-[1-(4-fluorophenyl)-3-hydroxypropan-2-yl]carbamate
CID 85273603
5-(1-ethylpyrazol-4-yl)-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 103570664
5-(3-chloro-5-fluorophenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 104928598
benzyl N-[(1R,2S)-1-(3-chloro-4-fluorophenyl)-1-hydroxypropan-2-yl]carbamate
CID 86630551
5-(2-methylquinolin-4-yl)-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 113247411
(3R)-3-(5-chloro-2-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104980095
benzyl 3-(4-amino-3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 141301976
cyclobutyl (4S)-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate
CID 177124623
(4-chlorophenyl)methyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 3916130
benzyl N-[(2S)-1-hydroxy-5-oxohexan-2-yl]carbamate
CID 66600444

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-fluorophenyl)-4-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of 5-(3-chloro-4-fluorophenyl)-4-(phenylmethoxycarbonylamino)pentanoic acid (CID 103775222) is 5-(3-chloro-4-fluorophenyl)-4-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for 5-(3-chloro-4-fluorophenyl)-4-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for 5-(3-chloro-4-fluorophenyl)-4-(phenylmethoxycarbonylamino)pentanoic acid is O=C(O)CCC(Cc1ccc(F)c(Cl)c1)NC(=O)OCc1ccccc1.
What is the InChIKey of 5-(3-chloro-4-fluorophenyl)-4-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is JJZUDIYCHBXRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFNO4/c20-16-11-14(6-8-17(16)21)10-15(7-9-18(23)24)22-19(25)26-12-13-4-2-1-3-5-13/h1-6,8,11,15H,7,9-10,12H2,(H,22,25)(H,23,24).
What are the key properties of 5-(3-chloro-4-fluorophenyl)-4-(phenylmethoxycarbonylamino)pentanoic acid?
5-(3-chloro-4-fluorophenyl)-4-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 379.82 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-fluorophenyl)-4-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 103775222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).