(4S)-5-amino-5-oxo-4-[[4-(4-phenylthiophen-2-yl)benzoyl]amino]pentanoic acid

C22H20N2O4S — CID 57336496

IUPAC(4S)-5-amino-5-oxo-4-[[4-(4-phenylthiophen-2-yl)benzoyl]amino]pentanoic acid
SMILESNC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(-c2cc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C22H20N2O4S/c23-21(27)18(10-11-20(25)26)24-22(28)16-8-6-15(7-9-16)19-12-17(13-29-19)14-4-2-1-3-5-14/h1-9,12-13,18H,10-11H2,(H2,23,27)(H,24,28)(H,25,26)/t18-/m0/s1
InChIKeyADDJDJQFPKUMAF-SFHVURJKSA-N
MW408.48 g/mol
LogP3.53
Rot. Bonds8

About (4S)-5-amino-5-oxo-4-[[4-(4-phenylthiophen-2-yl)benzoyl]amino]pentanoic acid

(4S)-5-amino-5-oxo-4-[[4-(4-phenylthiophen-2-yl)benzoyl]amino]pentanoic acid (PubChem CID 57336496) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is (4S)-5-amino-5-oxo-4-[[4-(4-phenylthiophen-2-yl)benzoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(4S)-5-amino-5-oxo-4-[[4-(4-phenylthiophen-2-yl)benzoyl]amino]pentanoic acid
PubChem CID57336496
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name(4S)-5-amino-5-oxo-4-[[4-(4-phenylthiophen-2-yl)benzoyl]amino]pentanoic acid
SMILESNC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(-c2cc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C22H20N2O4S/c23-21(27)18(10-11-20(25)26)24-22(28)16-8-6-15(7-9-16)19-12-17(13-29-19)14-4-2-1-3-5-14/h1-9,12-13,18H,10-11H2,(H2,23,27)(H,24,28)(H,25,26)/t18-/m0/s1
InChIKeyADDJDJQFPKUMAF-SFHVURJKSA-N
XLogP3.53
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (4S)-5-amino-5-oxo-4-[[4-(4-phenylthiophen-2-yl)benzoyl]amino]pentanoic acid with MolForge

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Related Compounds

N-{3-[4-(4-Phenylthiophen-2-Yl)phenyl]propanoyl}-L-Alpha-Glutamyl-L-Alpha-Glutamyl-Amide
CID 46861563
N~2~-{3-[4-(4-Phenylthiophen-2-Yl)phenyl]propanoyl}-L-Glutaminyl-L-Alpha-Glutamine
CID 50991592
MMP Inhibitor, 3
CID 50991679
Inhibitor, 10
CID 50991770
N~2~-{3-[4-(5-Methylthiophen-2-Yl)phenyl]propanoyl}-L-Alpha-Glutamine
CID 57336492
Inhibitor, 19
CID 70701993
(5-Benzhydrylthiophene-2-carbonyl)-L-arginine
CID 25156014
US8691753, 95 bis
CID 69921899
2-(4-((4-(Biphenyl-4-yl)thiophene-2-carboxamido)methyl)phenyl)acetic acid
CID 54580192
(2S)-2-[[5-[cyclohexyl(phenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 155510486
(2S)-2-[(5-benzhydryl-3-methylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 155534696
(5-Benzhydryl-4-methylthiophene-2-carbonyl)-L-arginine
CID 155535683

Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-5-oxo-4-[[4-(4-phenylthiophen-2-yl)benzoyl]amino]pentanoic acid?
The IUPAC name of (4S)-5-amino-5-oxo-4-[[4-(4-phenylthiophen-2-yl)benzoyl]amino]pentanoic acid (CID 57336496) is (4S)-5-amino-5-oxo-4-[[4-(4-phenylthiophen-2-yl)benzoyl]amino]pentanoic acid.
What is the SMILES notation for (4S)-5-amino-5-oxo-4-[[4-(4-phenylthiophen-2-yl)benzoyl]amino]pentanoic acid?
The canonical SMILES for (4S)-5-amino-5-oxo-4-[[4-(4-phenylthiophen-2-yl)benzoyl]amino]pentanoic acid is NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(-c2cc(-c3ccccc3)cs2)cc1.
What is the InChIKey of (4S)-5-amino-5-oxo-4-[[4-(4-phenylthiophen-2-yl)benzoyl]amino]pentanoic acid?
The InChIKey is ADDJDJQFPKUMAF-SFHVURJKSA-N. The full InChI is InChI=1S/C22H20N2O4S/c23-21(27)18(10-11-20(25)26)24-22(28)16-8-6-15(7-9-16)19-12-17(13-29-19)14-4-2-1-3-5-14/h1-9,12-13,18H,10-11H2,(H2,23,27)(H,24,28)(H,25,26)/t18-/m0/s1.
What are the key properties of (4S)-5-amino-5-oxo-4-[[4-(4-phenylthiophen-2-yl)benzoyl]amino]pentanoic acid?
(4S)-5-amino-5-oxo-4-[[4-(4-phenylthiophen-2-yl)benzoyl]amino]pentanoic acid has a molecular weight of 408.48 g/mol, XLogP of 3.53, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-5-oxo-4-[[4-(4-phenylthiophen-2-yl)benzoyl]amino]pentanoic acid is sourced from PubChem (CID 57336496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).