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

C13H18N4O3S — CID 43655782

IUPAC2-[cyclopropylmethyl-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C(=O)CSc1nncn1C1CC1
InChIInChI=1S/C13H18N4O3S/c18-11(16(6-12(19)20)5-9-1-2-9)7-21-13-15-14-8-17(13)10-3-4-10/h8-10H,1-7H2,(H,19,20)
InChIKeySWVURKDTQDGORM-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.03
Rot. Bonds8

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

2-[cyclopropylmethyl-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid (PubChem CID 43655782) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid
PubChem CID43655782
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name2-[cyclopropylmethyl-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C(=O)CSc1nncn1C1CC1
InChIInChI=1S/C13H18N4O3S/c18-11(16(6-12(19)20)5-9-1-2-9)7-21-13-15-14-8-17(13)10-3-4-10/h8-10H,1-7H2,(H,19,20)
InChIKeySWVURKDTQDGORM-UHFFFAOYSA-N
XLogP1.03
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
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]acetic acid
CID 43245005
2-[[2-[(4-Cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid
CID 43245006
3-[2-[(4-Cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359423
Methyl 2-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate
CID 43406953
Methyl 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetate
CID 43409720
2-[[2-[[2-[(4-Cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetyl]amino]acetic acid
CID 43465364
2-[[2-[(4-Cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid
CID 43469398
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyethyl)-N-propan-2-ylacetamide
CID 43572933
N-cyclopropyl-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyethyl)acetamide
CID 43577090

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid (CID 43655782) is 2-[cyclopropylmethyl-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid is O=C(O)CN(CC1CC1)C(=O)CSc1nncn1C1CC1.
What is the InChIKey of 2-[cyclopropylmethyl-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid?
The InChIKey is SWVURKDTQDGORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c18-11(16(6-12(19)20)5-9-1-2-9)7-21-13-15-14-8-17(13)10-3-4-10/h8-10H,1-7H2,(H,19,20).
What are the key properties of 2-[cyclopropylmethyl-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid?
2-[cyclopropylmethyl-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid has a molecular weight of 310.38 g/mol, XLogP of 1.03, 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-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid is sourced from PubChem (CID 43655782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).