(3R)-3-[[(1R,2R)-2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]amino]butanoic acid

C13H17NO3S — CID 124845391

IUPAC(3R)-3-[[(1R,2R)-2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]amino]butanoic acid
SMILESCc1ccsc1[C@@H]1C[C@H]1C(=O)N[C@H](C)CC(=O)O
InChIInChI=1S/C13H17NO3S/c1-7-3-4-18-12(7)9-6-10(9)13(17)14-8(2)5-11(15)16/h3-4,8-10H,5-6H2,1-2H3,(H,14,17)(H,15,16)/t8-,9-,10-/m1/s1
InChIKeyLCDQNLHWRGHJOW-OPRDCNLKSA-N
MW267.35 g/mol
LogP2.14
Rot. Bonds5

About (3R)-3-[[(1R,2R)-2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]amino]butanoic acid

(3R)-3-[[(1R,2R)-2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]amino]butanoic acid (PubChem CID 124845391) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is (3R)-3-[[(1R,2R)-2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[[(1R,2R)-2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]amino]butanoic acid
PubChem CID124845391
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name(3R)-3-[[(1R,2R)-2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]amino]butanoic acid
SMILESCc1ccsc1[C@@H]1C[C@H]1C(=O)N[C@H](C)CC(=O)O
InChIInChI=1S/C13H17NO3S/c1-7-3-4-18-12(7)9-6-10(9)13(17)14-8(2)5-11(15)16/h3-4,8-10H,5-6H2,1-2H3,(H,14,17)(H,15,16)/t8-,9-,10-/m1/s1
InChIKeyLCDQNLHWRGHJOW-OPRDCNLKSA-N
XLogP2.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R)-3-[[(1R,2R)-2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]amino]butanoic acid with MolForge

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Related Compounds

3-[[2-(2-methylphenyl)cyclopropanecarbonyl]amino]butanoic acid
CID 119221223
2-[[2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]amino]-2-phenylacetic acid
CID 86782495
trans-(1R,2R)-N-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-2-(3-methylthiophen-2-yl)cyclopropane-1-carboxamide
CID 124777197
3-[[2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]amino]cyclopentane-1-carboxylic acid
CID 91660012
trans-(1R,2R)-N-[(2R)-1-hydroxy-2-methylbutan-2-yl]-2-(3-methylthiophen-2-yl)cyclopropane-1-carboxamide
CID 124731893
2-(3-methylthiophen-2-yl)-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 81020585
2-[4-[[[2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]amino]methyl]triazol-1-yl]acetic acid
CID 120697911
3-[[2-(3-bromophenyl)cyclopropanecarbonyl]amino]butanoic acid
CID 119220666
trans-(1S,2S)-N-[3-(methanesulfonamido)-3-oxopropyl]-2-(3-methylthiophen-2-yl)cyclopropane-1-carboxamide
CID 124623703
trans-(1S,2S)-N-(6-methyl-2-oxo-1H-pyrimidin-4-yl)-2-(3-methylthiophen-2-yl)cyclopropane-1-carboxamide
CID 97349734
3-[[2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]amino]benzamide
CID 139011850
trans-(1R,2R)-2-(3-methylthiophen-2-yl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]cyclopropane-1-carboxamide
CID 124612232

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(1R,2R)-2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]amino]butanoic acid?
The IUPAC name of (3R)-3-[[(1R,2R)-2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]amino]butanoic acid (CID 124845391) is (3R)-3-[[(1R,2R)-2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]amino]butanoic acid.
What is the SMILES notation for (3R)-3-[[(1R,2R)-2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]amino]butanoic acid?
The canonical SMILES for (3R)-3-[[(1R,2R)-2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]amino]butanoic acid is Cc1ccsc1[C@@H]1C[C@H]1C(=O)N[C@H](C)CC(=O)O.
What is the InChIKey of (3R)-3-[[(1R,2R)-2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]amino]butanoic acid?
The InChIKey is LCDQNLHWRGHJOW-OPRDCNLKSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-7-3-4-18-12(7)9-6-10(9)13(17)14-8(2)5-11(15)16/h3-4,8-10H,5-6H2,1-2H3,(H,14,17)(H,15,16)/t8-,9-,10-/m1/s1.
What are the key properties of (3R)-3-[[(1R,2R)-2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]amino]butanoic acid?
(3R)-3-[[(1R,2R)-2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]amino]butanoic acid has a molecular weight of 267.35 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(1R,2R)-2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]amino]butanoic acid is sourced from PubChem (CID 124845391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).