3-[(5-amino-2-methylpentanoyl)amino]-3-thiophen-2-ylpropanoic acid

C13H20N2O3S — CID 104684115

IUPAC3-[(5-amino-2-methylpentanoyl)amino]-3-thiophen-2-ylpropanoic acid
SMILESCC(CCCN)C(=O)NC(CC(=O)O)c1cccs1
InChIInChI=1S/C13H20N2O3S/c1-9(4-2-6-14)13(18)15-10(8-12(16)17)11-5-3-7-19-11/h3,5,7,9-10H,2,4,6,8,14H2,1H3,(H,15,18)(H,16,17)
InChIKeyRLJZENXVNUZRTC-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.76
Rot. Bonds8

About 3-[(5-amino-2-methylpentanoyl)amino]-3-thiophen-2-ylpropanoic acid

3-[(5-amino-2-methylpentanoyl)amino]-3-thiophen-2-ylpropanoic acid (PubChem CID 104684115) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 3-[(5-amino-2-methylpentanoyl)amino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-[(5-amino-2-methylpentanoyl)amino]-3-thiophen-2-ylpropanoic acid
PubChem CID104684115
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name3-[(5-amino-2-methylpentanoyl)amino]-3-thiophen-2-ylpropanoic acid
SMILESCC(CCCN)C(=O)NC(CC(=O)O)c1cccs1
InChIInChI=1S/C13H20N2O3S/c1-9(4-2-6-14)13(18)15-10(8-12(16)17)11-5-3-7-19-11/h3,5,7,9-10H,2,4,6,8,14H2,1H3,(H,15,18)(H,16,17)
InChIKeyRLJZENXVNUZRTC-UHFFFAOYSA-N
XLogP1.76
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-2-methyl-N-(1-thiophen-2-ylbutyl)pentanamide
CID 104684884
5-amino-2-methyl-N-[(1R)-1-thiophen-2-ylethyl]pentanamide
CID 104685412
3-(2-chloropropanoylamino)-3-thiophen-2-ylpropanoic acid
CID 43700897
3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-thiophen-2-ylpropanoic acid
CID 61179534
3-[(3-amino-2,2,3-trimethylbutanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 65264312
methyl 3-[(3-chloro-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoate
CID 62728678
3-[(2-amino-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 61266982
6-amino-2-methyl-N-(2-methyl-1-thiophen-2-ylpropyl)heptanamide
CID 65290946
3-(3-methylbutan-2-ylamino)-3-thiophen-2-ylpropanoic acid
CID 43727724
(2S)-2-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]hexanoic acid
CID 120615623
3-(butanoylamino)-3-thiophen-2-ylpropanoic acid
CID 60750131
3-(carbamoylamino)-N-(3-methylbutan-2-yl)-3-thiophen-2-ylpropanamide
CID 47137941

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-2-methylpentanoyl)amino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-[(5-amino-2-methylpentanoyl)amino]-3-thiophen-2-ylpropanoic acid (CID 104684115) is 3-[(5-amino-2-methylpentanoyl)amino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-[(5-amino-2-methylpentanoyl)amino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-[(5-amino-2-methylpentanoyl)amino]-3-thiophen-2-ylpropanoic acid is CC(CCCN)C(=O)NC(CC(=O)O)c1cccs1.
What is the InChIKey of 3-[(5-amino-2-methylpentanoyl)amino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is RLJZENXVNUZRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-9(4-2-6-14)13(18)15-10(8-12(16)17)11-5-3-7-19-11/h3,5,7,9-10H,2,4,6,8,14H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 3-[(5-amino-2-methylpentanoyl)amino]-3-thiophen-2-ylpropanoic acid?
3-[(5-amino-2-methylpentanoyl)amino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 284.38 g/mol, XLogP of 1.76, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-2-methylpentanoyl)amino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 104684115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).