(4S)-5-amino-4-[[4-(3,4-difluorophenyl)benzoyl]amino]-5-oxopentanoic acid

C18H16F2N2O4 — CID 142694079

IUPAC(4S)-5-amino-4-[[4-(3,4-difluorophenyl)benzoyl]amino]-5-oxopentanoic acid
SMILESNC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(-c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C18H16F2N2O4/c19-13-6-5-12(9-14(13)20)10-1-3-11(4-2-10)18(26)22-15(17(21)25)7-8-16(23)24/h1-6,9,15H,7-8H2,(H2,21,25)(H,22,26)(H,23,24)/t15-/m0/s1
InChIKeyXAHHLACOCOKHQY-HNNXBMFYSA-N
MW362.33 g/mol
LogP2.08
Rot. Bonds7

About (4S)-5-amino-4-[[4-(3,4-difluorophenyl)benzoyl]amino]-5-oxopentanoic acid

(4S)-5-amino-4-[[4-(3,4-difluorophenyl)benzoyl]amino]-5-oxopentanoic acid (PubChem CID 142694079) has the molecular formula C18H16F2N2O4 and a molecular weight of 362.33 g/mol. Its IUPAC name is (4S)-5-amino-4-[[4-(3,4-difluorophenyl)benzoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-amino-4-[[4-(3,4-difluorophenyl)benzoyl]amino]-5-oxopentanoic acid
PubChem CID142694079
Molecular FormulaC18H16F2N2O4
Molecular Weight362.33 g/mol
Exact Mass362.11
IUPAC Name(4S)-5-amino-4-[[4-(3,4-difluorophenyl)benzoyl]amino]-5-oxopentanoic acid
SMILESNC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(-c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C18H16F2N2O4/c19-13-6-5-12(9-14(13)20)10-1-3-11(4-2-10)18(26)22-15(17(21)25)7-8-16(23)24/h1-6,9,15H,7-8H2,(H2,21,25)(H,22,26)(H,23,24)/t15-/m0/s1
InChIKeyXAHHLACOCOKHQY-HNNXBMFYSA-N
XLogP2.08
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-[[4-(3,4-difluorophenyl)benzoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-amino-4-[[4-(3,4-difluorophenyl)benzoyl]amino]-5-oxopentanoic acid (CID 142694079) is (4S)-5-amino-4-[[4-(3,4-difluorophenyl)benzoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-amino-4-[[4-(3,4-difluorophenyl)benzoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-amino-4-[[4-(3,4-difluorophenyl)benzoyl]amino]-5-oxopentanoic acid is NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(-c2ccc(F)c(F)c2)cc1.
What is the InChIKey of (4S)-5-amino-4-[[4-(3,4-difluorophenyl)benzoyl]amino]-5-oxopentanoic acid?
The InChIKey is XAHHLACOCOKHQY-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H16F2N2O4/c19-13-6-5-12(9-14(13)20)10-1-3-11(4-2-10)18(26)22-15(17(21)25)7-8-16(23)24/h1-6,9,15H,7-8H2,(H2,21,25)(H,22,26)(H,23,24)/t15-/m0/s1.
What are the key properties of (4S)-5-amino-4-[[4-(3,4-difluorophenyl)benzoyl]amino]-5-oxopentanoic acid?
(4S)-5-amino-4-[[4-(3,4-difluorophenyl)benzoyl]amino]-5-oxopentanoic acid has a molecular weight of 362.33 g/mol, XLogP of 2.08, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-4-[[4-(3,4-difluorophenyl)benzoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 142694079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).