(2R)-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid

C13H20N2O3S — CID 80527715

IUPAC(2R)-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid
SMILESCC[C@@H](NC(=O)NCC(C)(C)c1cccs1)C(=O)O
InChIInChI=1S/C13H20N2O3S/c1-4-9(11(16)17)15-12(18)14-8-13(2,3)10-6-5-7-19-10/h5-7,9H,4,8H2,1-3H3,(H,16,17)(H2,14,15,18)/t9-/m1/s1
InChIKeyRBVHBCJLGDPMKT-SECBINFHSA-N
MW284.38 g/mol
LogP2.19
Rot. Bonds6

About (2R)-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid

(2R)-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid (PubChem CID 80527715) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is (2R)-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid
PubChem CID80527715
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name(2R)-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid
SMILESCC[C@@H](NC(=O)NCC(C)(C)c1cccs1)C(=O)O
InChIInChI=1S/C13H20N2O3S/c1-4-9(11(16)17)15-12(18)14-8-13(2,3)10-6-5-7-19-10/h5-7,9H,4,8H2,1-3H3,(H,16,17)(H2,14,15,18)/t9-/m1/s1
InChIKeyRBVHBCJLGDPMKT-SECBINFHSA-N
XLogP2.19
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid
CID 80527621
2-methyl-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid
CID 80527697
ethyl 2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]acetate
CID 78963918
methyl 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoate
CID 115353516
2-[[(2-methyl-2-thiophen-2-ylpropyl)amino]methyl]butanoic acid
CID 115250143
3-methoxy-4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid
CID 103159686
3-methoxy-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]propanoic acid
CID 103257586
2,2-dimethyl-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]-3-oxopropanoic acid
CID 82821603
4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoyl]benzoic acid
CID 80524374
2-amino-3-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)pentanamide;hydrochloride
CID 119787670
1-ethyl-1-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)urea
CID 115627643
N-(2-methyl-2-thiophen-2-ylpropyl)-2-propoxyacetamide
CID 113236235

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid?
The IUPAC name of (2R)-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid (CID 80527715) is (2R)-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid.
What is the SMILES notation for (2R)-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid?
The canonical SMILES for (2R)-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid is CC[C@@H](NC(=O)NCC(C)(C)c1cccs1)C(=O)O.
What is the InChIKey of (2R)-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid?
The InChIKey is RBVHBCJLGDPMKT-SECBINFHSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-4-9(11(16)17)15-12(18)14-8-13(2,3)10-6-5-7-19-10/h5-7,9H,4,8H2,1-3H3,(H,16,17)(H2,14,15,18)/t9-/m1/s1.
What are the key properties of (2R)-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid?
(2R)-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid has a molecular weight of 284.38 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 80527715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).