(2S)-4-methyl-2-[[2-[[3-(4-methylphenyl)thiophene-2-carbonyl]amino]acetyl]amino]pentanoic acid

C20H24N2O4S — CID 120694342

IUPAC(2S)-4-methyl-2-[[2-[[3-(4-methylphenyl)thiophene-2-carbonyl]amino]acetyl]amino]pentanoic acid
SMILESCc1ccc(-c2ccsc2C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O)cc1
InChIInChI=1S/C20H24N2O4S/c1-12(2)10-16(20(25)26)22-17(23)11-21-19(24)18-15(8-9-27-18)14-6-4-13(3)5-7-14/h4-9,12,16H,10-11H2,1-3H3,(H,21,24)(H,22,23)(H,25,26)/t16-/m0/s1
InChIKeyLSMAQQFBNKVRSC-INIZCTEOSA-N
MW388.49 g/mol
LogP3.07
Rot. Bonds8

About (2S)-4-methyl-2-[[2-[[3-(4-methylphenyl)thiophene-2-carbonyl]amino]acetyl]amino]pentanoic acid

(2S)-4-methyl-2-[[2-[[3-(4-methylphenyl)thiophene-2-carbonyl]amino]acetyl]amino]pentanoic acid (PubChem CID 120694342) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[2-[[3-(4-methylphenyl)thiophene-2-carbonyl]amino]acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[2-[[3-(4-methylphenyl)thiophene-2-carbonyl]amino]acetyl]amino]pentanoic acid
PubChem CID120694342
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name(2S)-4-methyl-2-[[2-[[3-(4-methylphenyl)thiophene-2-carbonyl]amino]acetyl]amino]pentanoic acid
SMILESCc1ccc(-c2ccsc2C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O)cc1
InChIInChI=1S/C20H24N2O4S/c1-12(2)10-16(20(25)26)22-17(23)11-21-19(24)18-15(8-9-27-18)14-6-4-13(3)5-7-14/h4-9,12,16H,10-11H2,1-3H3,(H,21,24)(H,22,23)(H,25,26)/t16-/m0/s1
InChIKeyLSMAQQFBNKVRSC-INIZCTEOSA-N
XLogP3.07
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-4-methyl-2-[[2-[[3-(4-methylphenyl)thiophene-2-carbonyl]amino]acetyl]amino]pentanoic acid with MolForge

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Related Compounds

(2S)-4-methyl-2-[[2-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]acetyl]amino]pentanoic acid
CID 120695671
N-[2-(tert-butylamino)-2-oxoethyl]-3-(4-methylphenyl)thiophene-2-carboxamide
CID 51256105
4-methyl-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid
CID 5197370
(2S)-4-methyl-2-[[2-[(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)amino]acetyl]amino]pentanoic acid
CID 120695141
(2S)-4-methyl-2-[[2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetyl]amino]pentanoic acid
CID 119361200
(2S)-2-[[2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695115
N-[2-(methylamino)ethyl]-3-(4-methylphenyl)thiophene-2-carboxamide
CID 119500045
(2S)-4-methyl-2-[[2-[(3-phenylfuran-2-carbonyl)amino]acetyl]amino]pentanoic acid
CID 120695237
3-(4-methylphenyl)-N-prop-2-enylthiophene-2-carboxamide
CID 9399962
(2S)-2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695696
(2S)-2-[[2-[(4-ethylthiadiazole-5-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120694717
(2S)-4-methyl-2-[[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]acetyl]amino]pentanoic acid
CID 120695454

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[2-[[3-(4-methylphenyl)thiophene-2-carbonyl]amino]acetyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[2-[[3-(4-methylphenyl)thiophene-2-carbonyl]amino]acetyl]amino]pentanoic acid (CID 120694342) is (2S)-4-methyl-2-[[2-[[3-(4-methylphenyl)thiophene-2-carbonyl]amino]acetyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[2-[[3-(4-methylphenyl)thiophene-2-carbonyl]amino]acetyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[2-[[3-(4-methylphenyl)thiophene-2-carbonyl]amino]acetyl]amino]pentanoic acid is Cc1ccc(-c2ccsc2C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O)cc1.
What is the InChIKey of (2S)-4-methyl-2-[[2-[[3-(4-methylphenyl)thiophene-2-carbonyl]amino]acetyl]amino]pentanoic acid?
The InChIKey is LSMAQQFBNKVRSC-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-12(2)10-16(20(25)26)22-17(23)11-21-19(24)18-15(8-9-27-18)14-6-4-13(3)5-7-14/h4-9,12,16H,10-11H2,1-3H3,(H,21,24)(H,22,23)(H,25,26)/t16-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[2-[[3-(4-methylphenyl)thiophene-2-carbonyl]amino]acetyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[2-[[3-(4-methylphenyl)thiophene-2-carbonyl]amino]acetyl]amino]pentanoic acid has a molecular weight of 388.49 g/mol, XLogP of 3.07, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[2-[[3-(4-methylphenyl)thiophene-2-carbonyl]amino]acetyl]amino]pentanoic acid is sourced from PubChem (CID 120694342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).