4-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]-4-methylpentanoic acid

C14H21N3O4S — CID 119357780

IUPAC4-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)CC(NC(N)=O)c1cccs1
InChIInChI=1S/C14H21N3O4S/c1-14(2,6-5-12(19)20)17-11(18)8-9(16-13(15)21)10-4-3-7-22-10/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18)(H,19,20)(H3,15,16,21)
InChIKeyYVJQABJWPZFTQP-UHFFFAOYSA-N
MW327.41 g/mol
LogP1.61
Rot. Bonds8

About 4-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]-4-methylpentanoic acid

4-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]-4-methylpentanoic acid (PubChem CID 119357780) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is 4-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]-4-methylpentanoic acid
PubChem CID119357780
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Name4-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)CC(NC(N)=O)c1cccs1
InChIInChI=1S/C14H21N3O4S/c1-14(2,6-5-12(19)20)17-11(18)8-9(16-13(15)21)10-4-3-7-22-10/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18)(H,19,20)(H3,15,16,21)
InChIKeyYVJQABJWPZFTQP-UHFFFAOYSA-N
XLogP1.61
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]-2,2-dimethylbutanoic acid
CID 122126169
N-[2-(tert-butylamino)-2-oxoethyl]-3-(carbamoylamino)-N-methyl-3-thiophen-2-ylpropanamide
CID 86915677
3-(carbamoylamino)-N-(3-methylbutan-2-yl)-3-thiophen-2-ylpropanamide
CID 47137941
(3S)-3-(carbamoylamino)-N-[(2S)-3-methylbutan-2-yl]-3-thiophen-2-ylpropanamide
CID 94193166
3-[(2-amino-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 61266982
3-(carbamoylamino)-N-(2-methyl-1-phenylpropyl)-3-thiophen-2-ylpropanamide
CID 134024602
[3-(2-benzoylhydrazinyl)-3-oxo-1-thiophen-2-ylpropyl]urea
CID 134011246
(3S)-3-(carbamoylamino)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-3-thiophen-2-ylpropanamide
CID 26130837
N-(3-aminopropyl)-3-(carbamoylamino)-3-thiophen-2-ylpropanamide
CID 119407113
4-methyl-4-[(2-thiophen-2-ylsulfanylacetyl)amino]pentanoic acid
CID 62043511
4-(3,3-diphenylpropanoylamino)-4-methylpentanoic acid
CID 119204427
N-(4-anilinophenyl)-3-(carbamoylamino)-3-thiophen-2-ylpropanamide
CID 75866480

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 4-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]-4-methylpentanoic acid (CID 119357780) is 4-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]-4-methylpentanoic acid is CC(C)(CCC(=O)O)NC(=O)CC(NC(N)=O)c1cccs1.
What is the InChIKey of 4-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]-4-methylpentanoic acid?
The InChIKey is YVJQABJWPZFTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-14(2,6-5-12(19)20)17-11(18)8-9(16-13(15)21)10-4-3-7-22-10/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18)(H,19,20)(H3,15,16,21).
What are the key properties of 4-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]-4-methylpentanoic acid?
4-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 327.41 g/mol, XLogP of 1.61, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 119357780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).