(2S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid

C13H20N2O3S — CID 61475940

IUPAC(2S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid
SMILESCc1ccc(C(C)NC(=O)N[C@H](C(=O)O)C(C)C)s1
InChIInChI=1S/C13H20N2O3S/c1-7(2)11(12(16)17)15-13(18)14-9(4)10-6-5-8(3)19-10/h5-7,9,11H,1-4H3,(H,16,17)(H2,14,15,18)/t9?,11-/m0/s1
InChIKeyBWGGYLRHANBDGG-UMJHXOGRSA-N
MW284.38 g/mol
LogP2.53
Rot. Bonds5

About (2S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid

(2S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid (PubChem CID 61475940) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is (2S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid
PubChem CID61475940
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name(2S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid
SMILESCc1ccc(C(C)NC(=O)N[C@H](C(=O)O)C(C)C)s1
InChIInChI=1S/C13H20N2O3S/c1-7(2)11(12(16)17)15-13(18)14-9(4)10-6-5-8(3)19-10/h5-7,9,11H,1-4H3,(H,16,17)(H2,14,15,18)/t9?,11-/m0/s1
InChIKeyBWGGYLRHANBDGG-UMJHXOGRSA-N
XLogP2.53
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]pentanoic acid
CID 61475897
(2S)-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]propanoic acid
CID 54953706
(2S)-3,3-dimethyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid
CID 61476029
3-methyl-2-[[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]methyl]butanoic acid
CID 65223596
(2S)-3-methyl-2-(1-thiophen-2-ylethylcarbamoylamino)butanoic acid
CID 61199612
1-(5-methylthiophen-2-yl)ethylurea
CID 61356567
(2S)-3-methyl-2-[(5-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid
CID 55029485
2-hydroxy-4-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid
CID 107838979
2,2-bis(5-methylthiophen-2-yl)acetic acid
CID 6611979
2-[[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]methyl]pentanoic acid
CID 65223595
3-amino-2,2,3-trimethyl-N-[1-(5-methylthiophen-2-yl)ethyl]butanamide
CID 65269980
4-[1-(5-methylthiophen-2-yl)ethylamino]-4-oxobut-2-enoic acid
CID 61473130

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid (CID 61475940) is (2S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid is Cc1ccc(C(C)NC(=O)N[C@H](C(=O)O)C(C)C)s1.
What is the InChIKey of (2S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid?
The InChIKey is BWGGYLRHANBDGG-UMJHXOGRSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-7(2)11(12(16)17)15-13(18)14-9(4)10-6-5-8(3)19-10/h5-7,9,11H,1-4H3,(H,16,17)(H2,14,15,18)/t9?,11-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid?
(2S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid has a molecular weight of 284.38 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 61475940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).