(3S)-2-amino-3-methyl-3-sulfino-4-(triazol-1-yl)butanoic acid

C7H12N4O4S — CID 155888287

IUPAC(3S)-2-amino-3-methyl-3-sulfino-4-(triazol-1-yl)butanoic acid
SMILESC[C@](Cn1ccnn1)(C(N)C(=O)O)S(=O)O
InChIInChI=1S/C7H12N4O4S/c1-7(16(14)15,5(8)6(12)13)4-11-3-2-9-10-11/h2-3,5H,4,8H2,1H3,(H,12,13)(H,14,15)/t5?,7-/m0/s1
InChIKeyHTKDZWPPZOALOH-MSZQBOFLSA-N
MW248.26 g/mol
LogP-1.33
Rot. Bonds5

About (3S)-2-amino-3-methyl-3-sulfino-4-(triazol-1-yl)butanoic acid

(3S)-2-amino-3-methyl-3-sulfino-4-(triazol-1-yl)butanoic acid (PubChem CID 155888287) has the molecular formula C7H12N4O4S and a molecular weight of 248.26 g/mol. Its IUPAC name is (3S)-2-amino-3-methyl-3-sulfino-4-(triazol-1-yl)butanoic acid.

Molecular Properties

Compound Name(3S)-2-amino-3-methyl-3-sulfino-4-(triazol-1-yl)butanoic acid
PubChem CID155888287
Molecular FormulaC7H12N4O4S
Molecular Weight248.26 g/mol
Exact Mass248.06
IUPAC Name(3S)-2-amino-3-methyl-3-sulfino-4-(triazol-1-yl)butanoic acid
SMILESC[C@](Cn1ccnn1)(C(N)C(=O)O)S(=O)O
InChIInChI=1S/C7H12N4O4S/c1-7(16(14)15,5(8)6(12)13)4-11-3-2-9-10-11/h2-3,5H,4,8H2,1H3,(H,12,13)(H,14,15)/t5?,7-/m0/s1
InChIKeyHTKDZWPPZOALOH-MSZQBOFLSA-N
XLogP-1.33
TPSA131.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 5-1.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2-[[(E)-2-carboxyethenyl]amino]-3-methyl-3-sulfino-4-(triazol-1-yl)butanoic acid
CID 50904887
(2S,3S)-3-methyl-2-[[(Z)-3-oxoprop-1-enyl]amino]-3-sulfino-4-(triazol-1-yl)butanoic acid
CID 6914368
(2S,3S)-3-methyl-2-[(2R)-2-methyl-4-oxoazetidin-1-yl]-3-sulfino-4-(triazol-1-yl)butanoic acid
CID 134483230
CID 46936678
CID 46936678
2-[tert-butyl-[2-(triazol-1-yl)acetyl]amino]acetic acid
CID 115348234
3,3-dimethyl-1-(triazol-1-yl)butan-2-one
CID 19813968
2-hydroxy-3-(triazol-1-yl)propanoic acid
CID 84650508
(2S)-3,3-dimethyl-2-[[2-(triazol-1-yl)acetyl]amino]butanoic acid
CID 115348128
triazol-1-ylmethyl 2,2-dimethylpropanoate
CID 142289422
(2R)-1-(triazol-1-yl)propan-2-amine
CID 59543908
(2S)-4-methyl-1-(triazol-1-yl)pentan-2-amine;hydrochloride
CID 170534885
4,4-dimethyl-2-[[2-(triazol-1-yl)ethylcarbamoylamino]methyl]pentanoic acid
CID 107474623

Frequently Asked Questions

What is the IUPAC name of (3S)-2-amino-3-methyl-3-sulfino-4-(triazol-1-yl)butanoic acid?
The IUPAC name of (3S)-2-amino-3-methyl-3-sulfino-4-(triazol-1-yl)butanoic acid (CID 155888287) is (3S)-2-amino-3-methyl-3-sulfino-4-(triazol-1-yl)butanoic acid.
What is the SMILES notation for (3S)-2-amino-3-methyl-3-sulfino-4-(triazol-1-yl)butanoic acid?
The canonical SMILES for (3S)-2-amino-3-methyl-3-sulfino-4-(triazol-1-yl)butanoic acid is C[C@](Cn1ccnn1)(C(N)C(=O)O)S(=O)O.
What is the InChIKey of (3S)-2-amino-3-methyl-3-sulfino-4-(triazol-1-yl)butanoic acid?
The InChIKey is HTKDZWPPZOALOH-MSZQBOFLSA-N. The full InChI is InChI=1S/C7H12N4O4S/c1-7(16(14)15,5(8)6(12)13)4-11-3-2-9-10-11/h2-3,5H,4,8H2,1H3,(H,12,13)(H,14,15)/t5?,7-/m0/s1.
What are the key properties of (3S)-2-amino-3-methyl-3-sulfino-4-(triazol-1-yl)butanoic acid?
(3S)-2-amino-3-methyl-3-sulfino-4-(triazol-1-yl)butanoic acid has a molecular weight of 248.26 g/mol, XLogP of -1.33, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-amino-3-methyl-3-sulfino-4-(triazol-1-yl)butanoic acid is sourced from PubChem (CID 155888287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).