2-[(5-methylthiophen-2-yl)methylcarbamoyl-propan-2-ylamino]acetic acid

C12H18N2O3S — CID 62056404

IUPAC2-[(5-methylthiophen-2-yl)methylcarbamoyl-propan-2-ylamino]acetic acid
SMILESCc1ccc(CNC(=O)N(CC(=O)O)C(C)C)s1
InChIInChI=1S/C12H18N2O3S/c1-8(2)14(7-11(15)16)12(17)13-6-10-5-4-9(3)18-10/h4-5,8H,6-7H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyUERHLUPRNKRPSJ-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.06
Rot. Bonds5

About 2-[(5-methylthiophen-2-yl)methylcarbamoyl-propan-2-ylamino]acetic acid

2-[(5-methylthiophen-2-yl)methylcarbamoyl-propan-2-ylamino]acetic acid (PubChem CID 62056404) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-[(5-methylthiophen-2-yl)methylcarbamoyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[(5-methylthiophen-2-yl)methylcarbamoyl-propan-2-ylamino]acetic acid
PubChem CID62056404
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name2-[(5-methylthiophen-2-yl)methylcarbamoyl-propan-2-ylamino]acetic acid
SMILESCc1ccc(CNC(=O)N(CC(=O)O)C(C)C)s1
InChIInChI=1S/C12H18N2O3S/c1-8(2)14(7-11(15)16)12(17)13-6-10-5-4-9(3)18-10/h4-5,8H,6-7H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyUERHLUPRNKRPSJ-UHFFFAOYSA-N
XLogP2.06
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2-[benzylcarbamoyl(propan-2-yl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 5017970
2-[1-(5-methylthiophen-2-yl)ethylcarbamoyl-propan-2-ylamino]acetic acid
CID 61475694
4-[(5-ethylthiophen-2-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid
CID 106005647
2-[(3-methylphenyl)methylcarbamoyl-propan-2-ylamino]acetic acid
CID 61205547
3-[ethyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]butanoic acid
CID 106005581
(2S)-3-methyl-2-[(5-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid
CID 55029485
(2R)-3-hydroxy-2-[(5-methylthiophen-2-yl)methylcarbamoylamino]propanoic acid
CID 80756878
2-[(6-methyl-3-pyridinyl)methylcarbamoyl-propan-2-ylamino]acetic acid
CID 62996719
3-methyl-N-[(5-methylthiophen-2-yl)methyl]butanamide
CID 110733947
2-[(4-methoxyphenyl)methylcarbamoyl-propan-2-ylamino]acetic acid
CID 61183174
4-[(5-methylthiophen-2-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 62056901
2-[1,2,4-oxadiazol-3-ylmethylcarbamoyl(propan-2-yl)amino]acetic acid
CID 106403446

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methylthiophen-2-yl)methylcarbamoyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[(5-methylthiophen-2-yl)methylcarbamoyl-propan-2-ylamino]acetic acid (CID 62056404) is 2-[(5-methylthiophen-2-yl)methylcarbamoyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[(5-methylthiophen-2-yl)methylcarbamoyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[(5-methylthiophen-2-yl)methylcarbamoyl-propan-2-ylamino]acetic acid is Cc1ccc(CNC(=O)N(CC(=O)O)C(C)C)s1.
What is the InChIKey of 2-[(5-methylthiophen-2-yl)methylcarbamoyl-propan-2-ylamino]acetic acid?
The InChIKey is UERHLUPRNKRPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-8(2)14(7-11(15)16)12(17)13-6-10-5-4-9(3)18-10/h4-5,8H,6-7H2,1-3H3,(H,13,17)(H,15,16).
What are the key properties of 2-[(5-methylthiophen-2-yl)methylcarbamoyl-propan-2-ylamino]acetic acid?
2-[(5-methylthiophen-2-yl)methylcarbamoyl-propan-2-ylamino]acetic acid has a molecular weight of 270.35 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methylthiophen-2-yl)methylcarbamoyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 62056404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).