2-[cyclopropylmethyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid

C13H20N4O3S — CID 43655547

IUPAC2-[cyclopropylmethyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid
SMILESCC(C)n1cnnc1SCC(=O)N(CC(=O)O)CC1CC1
InChIInChI=1S/C13H20N4O3S/c1-9(2)17-8-14-15-13(17)21-7-11(18)16(6-12(19)20)5-10-3-4-10/h8-10H,3-7H2,1-2H3,(H,19,20)
InChIKeyKULQCKWDLQCDGP-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.27
Rot. Bonds8

About 2-[cyclopropylmethyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid

2-[cyclopropylmethyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid (PubChem CID 43655547) has the molecular formula C13H20N4O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid
PubChem CID43655547
Molecular FormulaC13H20N4O3S
Molecular Weight312.39 g/mol
Exact Mass312.13
IUPAC Name2-[cyclopropylmethyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid
SMILESCC(C)n1cnnc1SCC(=O)N(CC(=O)O)CC1CC1
InChIInChI=1S/C13H20N4O3S/c1-9(2)17-8-14-15-13(17)21-7-11(18)16(6-12(19)20)5-10-3-4-10/h8-10H,3-7H2,1-2H3,(H,19,20)
InChIKeyKULQCKWDLQCDGP-UHFFFAOYSA-N
XLogP1.27
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[cyclopropylmethyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate
CID 41306970
2-[[2-[(4-Cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylbutanoic acid
CID 43092998
2-[[2-[(4-Cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetic acid
CID 43132287
4-[Methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid
CID 43172446
3-Methyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid
CID 43237210
2-[Methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid
CID 43241062
2-[[2-[(4-Cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoic acid
CID 43242311
2-[[2-[(4-Cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoic acid
CID 43242312
2-[[2-[(4-Propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid
CID 43244981
2-[[2-[(4-Propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid
CID 43244982
2-[[2-[(4-Cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid
CID 43245005
2-[[2-[(4-Cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid
CID 43245006

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid (CID 43655547) is 2-[cyclopropylmethyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid is CC(C)n1cnnc1SCC(=O)N(CC(=O)O)CC1CC1.
What is the InChIKey of 2-[cyclopropylmethyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid?
The InChIKey is KULQCKWDLQCDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-9(2)17-8-14-15-13(17)21-7-11(18)16(6-12(19)20)5-10-3-4-10/h8-10H,3-7H2,1-2H3,(H,19,20).
What are the key properties of 2-[cyclopropylmethyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid?
2-[cyclopropylmethyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid has a molecular weight of 312.39 g/mol, XLogP of 1.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid is sourced from PubChem (CID 43655547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).