1-[[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]methyl]cyclopropane-1-carboxylic acid

C14H18N2O4S — CID 115449898

IUPAC1-[[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]methyl]cyclopropane-1-carboxylic acid
SMILESCC(=O)NC(CC(=O)NCC1(C(=O)O)CC1)c1cccs1
InChIInChI=1S/C14H18N2O4S/c1-9(17)16-10(11-3-2-6-21-11)7-12(18)15-8-14(4-5-14)13(19)20/h2-3,6,10H,4-5,7-8H2,1H3,(H,15,18)(H,16,17)(H,19,20)
InChIKeyGRWUAASMUQGDLT-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.30
Rot. Bonds7

About 1-[[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]methyl]cyclopropane-1-carboxylic acid

1-[[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 115449898) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 1-[[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]methyl]cyclopropane-1-carboxylic acid
PubChem CID115449898
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name1-[[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]methyl]cyclopropane-1-carboxylic acid
SMILESCC(=O)NC(CC(=O)NCC1(C(=O)O)CC1)c1cccs1
InChIInChI=1S/C14H18N2O4S/c1-9(17)16-10(11-3-2-6-21-11)7-12(18)15-8-14(4-5-14)13(19)20/h2-3,6,10H,4-5,7-8H2,1H3,(H,15,18)(H,16,17)(H,19,20)
InChIKeyGRWUAASMUQGDLT-UHFFFAOYSA-N
XLogP1.30
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-acetamido-N-[(1-hydroxycyclobutyl)methyl]-3-thiophen-2-ylpropanamide
CID 115643278
3-acetamido-N-ethyl-3-thiophen-2-ylpropanamide
CID 47137622
3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-2-methylpropanoic acid
CID 62674240
3-acetamido-N-(2-methylprop-2-enyl)-3-thiophen-2-ylpropanamide
CID 114618717
4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]butanoic acid
CID 43355028
3-acetamido-N-(6-hydroxyhexyl)-3-thiophen-2-ylpropanamide
CID 103919297
4-[[(3-acetamido-3-phenylpropanoyl)amino]methyl]oxane-4-carboxylic acid
CID 120542726
N-[2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]ethyl]-2-methylpropanamide
CID 43039868
(2S)-4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-2-hydroxybutanoic acid
CID 107833913
3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]butanoic acid
CID 43360839
3-acetamido-N-(2,3-dihydroxypropyl)-3-thiophen-2-ylpropanamide
CID 66174989
(3S)-3-acetamido-N-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-thiophen-2-ylpropanamide
CID 29418275

Frequently Asked Questions

What is the IUPAC name of 1-[[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]methyl]cyclopropane-1-carboxylic acid (CID 115449898) is 1-[[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]methyl]cyclopropane-1-carboxylic acid is CC(=O)NC(CC(=O)NCC1(C(=O)O)CC1)c1cccs1.
What is the InChIKey of 1-[[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is GRWUAASMUQGDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-9(17)16-10(11-3-2-6-21-11)7-12(18)15-8-14(4-5-14)13(19)20/h2-3,6,10H,4-5,7-8H2,1H3,(H,15,18)(H,16,17)(H,19,20).
What are the key properties of 1-[[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]methyl]cyclopropane-1-carboxylic acid?
1-[[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 310.38 g/mol, XLogP of 1.30, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115449898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).