(2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid

C12H17N3O3S — CID 59721338

IUPAC(2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid
SMILESCC[C@H](NC(=O)N(Cc1cncs1)C1CC1)C(=O)O
InChIInChI=1S/C12H17N3O3S/c1-2-10(11(16)17)14-12(18)15(8-3-4-8)6-9-5-13-7-19-9/h5,7-8,10H,2-4,6H2,1H3,(H,14,18)(H,16,17)/t10-/m0/s1
InChIKeyJKMXEJJJBNZXRF-JTQLQIEISA-N
MW283.35 g/mol
LogP1.68
Rot. Bonds6

About (2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid

(2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid (PubChem CID 59721338) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is (2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid
PubChem CID59721338
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name(2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid
SMILESCC[C@H](NC(=O)N(Cc1cncs1)C1CC1)C(=O)O
InChIInChI=1S/C12H17N3O3S/c1-2-10(11(16)17)14-12(18)15(8-3-4-8)6-9-5-13-7-19-9/h5,7-8,10H,2-4,6H2,1H3,(H,14,18)(H,16,17)/t10-/m0/s1
InChIKeyJKMXEJJJBNZXRF-JTQLQIEISA-N
XLogP1.68
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid?
The IUPAC name of (2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid (CID 59721338) is (2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid is CC[C@H](NC(=O)N(Cc1cncs1)C1CC1)C(=O)O.
What is the InChIKey of (2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid?
The InChIKey is JKMXEJJJBNZXRF-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-2-10(11(16)17)14-12(18)15(8-3-4-8)6-9-5-13-7-19-9/h5,7-8,10H,2-4,6H2,1H3,(H,14,18)(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid?
(2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 59721338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).