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

C11H15N5O4S — CID 43357124

IUPAC4-amino-2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)CSc1nncn1C1CC1)C(=O)O
InChIInChI=1S/C11H15N5O4S/c12-8(17)3-7(10(19)20)14-9(18)4-21-11-15-13-5-16(11)6-1-2-6/h5-7H,1-4H2,(H2,12,17)(H,14,18)(H,19,20)
InChIKeySOVWYJVLTCKBNP-UHFFFAOYSA-N
MW313.34 g/mol
LogP-0.85
Rot. Bonds8

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

4-amino-2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-oxobutanoic acid (PubChem CID 43357124) has the molecular formula C11H15N5O4S and a molecular weight of 313.34 g/mol. Its IUPAC name is 4-amino-2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-oxobutanoic acid
PubChem CID43357124
Molecular FormulaC11H15N5O4S
Molecular Weight313.34 g/mol
Exact Mass313.08
IUPAC Name4-amino-2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)CSc1nncn1C1CC1)C(=O)O
InChIInChI=1S/C11H15N5O4S/c12-8(17)3-7(10(19)20)14-9(18)4-21-11-15-13-5-16(11)6-1-2-6/h5-7H,1-4H2,(H2,12,17)(H,14,18)(H,19,20)
InChIKeySOVWYJVLTCKBNP-UHFFFAOYSA-N
XLogP-0.85
TPSA140.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

2-[[2-[(4-Cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylbutanoic acid
CID 43092998
4-Amino-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-4-oxobutanoic acid
CID 43171435
2-[[2-[(4-Cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-hydroxypropanoic acid
CID 43171654
3-Methyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid
CID 43237210
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
4-[[2-[(4-Propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid
CID 43244980
2-[[2-[(4-Propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid
CID 43244982
4-[[2-[(4-Cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid
CID 43245004
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
2-[[2-[(4-Cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 43353450

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-oxobutanoic acid (CID 43357124) is 4-amino-2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-oxobutanoic acid is NC(=O)CC(NC(=O)CSc1nncn1C1CC1)C(=O)O.
What is the InChIKey of 4-amino-2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-oxobutanoic acid?
The InChIKey is SOVWYJVLTCKBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O4S/c12-8(17)3-7(10(19)20)14-9(18)4-21-11-15-13-5-16(11)6-1-2-6/h5-7H,1-4H2,(H2,12,17)(H,14,18)(H,19,20).
What are the key properties of 4-amino-2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-oxobutanoic acid?
4-amino-2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 313.34 g/mol, XLogP of -0.85, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 43357124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).