(2S)-4-methyl-2-[[2-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]acetyl]amino]pentanoic acid

C17H21N3O4S — CID 120695671

IUPAC(2S)-4-methyl-2-[[2-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]acetyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)c1sccc1-n1cccc1)C(=O)O
InChIInChI=1S/C17H21N3O4S/c1-11(2)9-12(17(23)24)19-14(21)10-18-16(22)15-13(5-8-25-15)20-6-3-4-7-20/h3-8,11-12H,9-10H2,1-2H3,(H,18,22)(H,19,21)(H,23,24)/t12-/m0/s1
InChIKeyASNYTGBEOFUFTN-LBPRGKRZSA-N
MW363.44 g/mol
LogP1.88
Rot. Bonds8

About (2S)-4-methyl-2-[[2-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]acetyl]amino]pentanoic acid

(2S)-4-methyl-2-[[2-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]acetyl]amino]pentanoic acid (PubChem CID 120695671) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[2-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[2-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]acetyl]amino]pentanoic acid
PubChem CID120695671
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name(2S)-4-methyl-2-[[2-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]acetyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)c1sccc1-n1cccc1)C(=O)O
InChIInChI=1S/C17H21N3O4S/c1-11(2)9-12(17(23)24)19-14(21)10-18-16(22)15-13(5-8-25-15)20-6-3-4-7-20/h3-8,11-12H,9-10H2,1-2H3,(H,18,22)(H,19,21)(H,23,24)/t12-/m0/s1
InChIKeyASNYTGBEOFUFTN-LBPRGKRZSA-N
XLogP1.88
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-4-methyl-2-[[2-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]acetyl]amino]pentanoic acid with MolForge

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Related Compounds

(2S)-4-methyl-2-[[2-[[3-(4-methylphenyl)thiophene-2-carbonyl]amino]acetyl]amino]pentanoic acid
CID 120694342
N-(1-hydroxy-4-methylpentan-2-yl)-3-pyrrol-1-ylthiophene-2-carboxamide
CID 61246350
(2S)-4-methyl-2-[[2-[(3-pyrrol-1-ylbenzoyl)amino]acetyl]amino]pentanoic acid
CID 120694912
4-methyl-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid
CID 5197370
(2S)-4-methyl-2-[[2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetyl]amino]pentanoic acid
CID 119361200
N-(3-hydroxy-2-methylpropyl)-3-pyrrol-1-ylthiophene-2-carboxamide
CID 65031882
(2S)-2-[[2-[(4-ethylthiadiazole-5-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120694717
3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoic acid
CID 43354881
(2S)-2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695696
(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-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]acetyl]amino]pentanoic acid
CID 120695454
(2S)-2-[[2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695115

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[2-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]acetyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[2-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]acetyl]amino]pentanoic acid (CID 120695671) is (2S)-4-methyl-2-[[2-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]acetyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[2-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]acetyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[2-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]acetyl]amino]pentanoic acid is CC(C)C[C@H](NC(=O)CNC(=O)c1sccc1-n1cccc1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[2-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]acetyl]amino]pentanoic acid?
The InChIKey is ASNYTGBEOFUFTN-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-11(2)9-12(17(23)24)19-14(21)10-18-16(22)15-13(5-8-25-15)20-6-3-4-7-20/h3-8,11-12H,9-10H2,1-2H3,(H,18,22)(H,19,21)(H,23,24)/t12-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[2-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]acetyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[2-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]acetyl]amino]pentanoic acid has a molecular weight of 363.44 g/mol, XLogP of 1.88, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[2-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]acetyl]amino]pentanoic acid is sourced from PubChem (CID 120695671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).