(2S)-2-[[2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoate

C13H21N4O4S- — CID 9114467

IUPAC(2S)-2-[[2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoate
SMILESCOCCCn1cnnc1SCC(=O)N[C@H](C(=O)[O-])C(C)C
InChIInChI=1S/C13H22N4O4S/c1-9(2)11(12(19)20)15-10(18)7-22-13-16-14-8-17(13)5-4-6-21-3/h8-9,11H,4-7H2,1-3H3,(H,15,18)(H,19,20)/p-1/t11-/m0/s1
InChIKeyAQGDHZXDYGBNOQ-NSHDSACASA-M
MW329.40 g/mol
LogP-0.70
Rot. Bonds10

About (2S)-2-[[2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoate

(2S)-2-[[2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoate (PubChem CID 9114467) has the molecular formula C13H21N4O4S- and a molecular weight of 329.40 g/mol. Its IUPAC name is (2S)-2-[[2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Name(2S)-2-[[2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoate
PubChem CID9114467
Molecular FormulaC13H21N4O4S-
Molecular Weight329.40 g/mol
Exact Mass329.13
IUPAC Name(2S)-2-[[2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoate
SMILESCOCCCn1cnnc1SCC(=O)N[C@H](C(=O)[O-])C(C)C
InChIInChI=1S/C13H22N4O4S/c1-9(2)11(12(19)20)15-10(18)7-22-13-16-14-8-17(13)5-4-6-21-3/h8-9,11H,4-7H2,1-3H3,(H,15,18)(H,19,20)/p-1/t11-/m0/s1
InChIKeyAQGDHZXDYGBNOQ-NSHDSACASA-M
XLogP-0.70
TPSA109.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-[[2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate
CID 4264509
2-[[2-[[4-(2-Methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid
CID 4968516
N-(2-methoxyethyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7352425
methyl (2S,3S)-3-methyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoate
CID 8207937
(2S)-2-[[2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid
CID 9114468
2-[[2-[[4-(3-Methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid
CID 16284535
Methyl 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate
CID 18140144
Methyl 3-methyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoate
CID 18202651
Ethyl 4-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate
CID 37256904
2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 39965238
methyl (2S)-2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate
CID 40589792
methyl (2R)-2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate
CID 40589803

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoate?
The IUPAC name of (2S)-2-[[2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoate (CID 9114467) is (2S)-2-[[2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoate.
What is the SMILES notation for (2S)-2-[[2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoate?
The canonical SMILES for (2S)-2-[[2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoate is COCCCn1cnnc1SCC(=O)N[C@H](C(=O)[O-])C(C)C.
What is the InChIKey of (2S)-2-[[2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoate?
The InChIKey is AQGDHZXDYGBNOQ-NSHDSACASA-M. The full InChI is InChI=1S/C13H22N4O4S/c1-9(2)11(12(19)20)15-10(18)7-22-13-16-14-8-17(13)5-4-6-21-3/h8-9,11H,4-7H2,1-3H3,(H,15,18)(H,19,20)/p-1/t11-/m0/s1.
What are the key properties of (2S)-2-[[2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoate?
(2S)-2-[[2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoate has a molecular weight of 329.40 g/mol, XLogP of -0.70, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoate is sourced from PubChem (CID 9114467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).