4-methyl-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid

C13H18N2O4S — CID 5197370

IUPAC4-methyl-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid
SMILESCC(C)CC(NC(=O)CNC(=O)c1cccs1)C(=O)O
InChIInChI=1S/C13H18N2O4S/c1-8(2)6-9(13(18)19)15-11(16)7-14-12(17)10-4-3-5-20-10/h3-5,8-9H,6-7H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)
InChIKeyZDVRATGWTXGTKF-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.09
Rot. Bonds7

About 4-methyl-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid

4-methyl-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid (PubChem CID 5197370) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 4-methyl-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid
PubChem CID5197370
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name4-methyl-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid
SMILESCC(C)CC(NC(=O)CNC(=O)c1cccs1)C(=O)O
InChIInChI=1S/C13H18N2O4S/c1-8(2)6-9(13(18)19)15-11(16)7-14-12(17)10-4-3-5-20-10/h3-5,8-9H,6-7H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)
InChIKeyZDVRATGWTXGTKF-UHFFFAOYSA-N
XLogP1.09
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-methyl-2-[[2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetyl]amino]pentanoic acid
CID 119361200
(2S)-4-methyl-2-(thiophene-2-carbonylamino)pentanoic acid
CID 42150236
(2R)-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid
CID 107563695
(2S)-4-methyl-2-[[4-[(thiophene-2-carbonylamino)methyl]benzoyl]amino]pentanoic acid
CID 119361616
3-methyl-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid
CID 43092634
(2R)-4-methyl-2-[[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]amino]pentanoic acid
CID 119364594
(2S)-4-methyl-2-[[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]acetyl]amino]pentanoic acid
CID 120695454
(2S)-2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695696
(2S)-4-methyl-2-[[2-(thiadiazole-5-carbonylamino)acetyl]amino]pentanoic acid
CID 120695799
N-[2-[[(2S)-1-aminopropan-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide;hydrochloride
CID 120506210
(2S)-4-methyl-2-[[2-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]acetyl]amino]pentanoic acid
CID 120695671
2-[[2-chloro-4-(thiophene-2-carbonylamino)benzoyl]amino]-4-methylpentanoic acid
CID 23799051

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid?
The IUPAC name of 4-methyl-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid (CID 5197370) is 4-methyl-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid is CC(C)CC(NC(=O)CNC(=O)c1cccs1)C(=O)O.
What is the InChIKey of 4-methyl-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid?
The InChIKey is ZDVRATGWTXGTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-8(2)6-9(13(18)19)15-11(16)7-14-12(17)10-4-3-5-20-10/h3-5,8-9H,6-7H2,1-2H3,(H,14,17)(H,15,16)(H,18,19).
What are the key properties of 4-methyl-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid?
4-methyl-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid has a molecular weight of 298.36 g/mol, XLogP of 1.09, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid is sourced from PubChem (CID 5197370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).