(2S,3S)-2-[[(E)-2-carboxyethenyl]amino]-3-methyl-3-sulfino-4-(triazol-1-yl)butanoic acid

C10H14N4O6S — CID 50904887

IUPAC(2S,3S)-2-[[(E)-2-carboxyethenyl]amino]-3-methyl-3-sulfino-4-(triazol-1-yl)butanoic acid
SMILESC[C@](Cn1ccnn1)([C@@H](N/C=C/C(=O)O)C(=O)O)S(=O)O
InChIInChI=1S/C10H14N4O6S/c1-10(21(19)20,6-14-5-4-12-13-14)8(9(17)18)11-3-2-7(15)16/h2-5,8,11H,6H2,1H3,(H,15,16)(H,17,18)(H,19,20)/b3-2+/t8-,10-/m0/s1
InChIKeyGHUPJAVAQGJUHD-QZWDGIGVSA-N
MW318.31 g/mol
LogP-1.10
Rot. Bonds8

About (2S,3S)-2-[[(E)-2-carboxyethenyl]amino]-3-methyl-3-sulfino-4-(triazol-1-yl)butanoic acid

(2S,3S)-2-[[(E)-2-carboxyethenyl]amino]-3-methyl-3-sulfino-4-(triazol-1-yl)butanoic acid (PubChem CID 50904887) has the molecular formula C10H14N4O6S and a molecular weight of 318.31 g/mol. Its IUPAC name is (2S,3S)-2-[[(E)-2-carboxyethenyl]amino]-3-methyl-3-sulfino-4-(triazol-1-yl)butanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[(E)-2-carboxyethenyl]amino]-3-methyl-3-sulfino-4-(triazol-1-yl)butanoic acid
PubChem CID50904887
Molecular FormulaC10H14N4O6S
Molecular Weight318.31 g/mol
Exact Mass318.06
IUPAC Name(2S,3S)-2-[[(E)-2-carboxyethenyl]amino]-3-methyl-3-sulfino-4-(triazol-1-yl)butanoic acid
SMILESC[C@](Cn1ccnn1)([C@@H](N/C=C/C(=O)O)C(=O)O)S(=O)O
InChIInChI=1S/C10H14N4O6S/c1-10(21(19)20,6-14-5-4-12-13-14)8(9(17)18)11-3-2-7(15)16/h2-5,8,11H,6H2,1H3,(H,15,16)(H,17,18)(H,19,20)/b3-2+/t8-,10-/m0/s1
InChIKeyGHUPJAVAQGJUHD-QZWDGIGVSA-N
XLogP-1.10
TPSA154.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 5-1.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-3-methyl-2-[[(Z)-3-oxoprop-1-enyl]amino]-3-sulfino-4-(triazol-1-yl)butanoic acid
CID 6914368
CID 46936678
CID 46936678
(3S)-2-amino-3-methyl-3-sulfino-4-(triazol-1-yl)butanoic acid
CID 155888287
(2S,3S)-3-methyl-2-[(2R)-2-methyl-4-oxoazetidin-1-yl]-3-sulfino-4-(triazol-1-yl)butanoic acid
CID 134483230
(2S)-3,3-dimethyl-2-[[2-(triazol-1-yl)acetyl]amino]butanoic acid
CID 115348128
3,3-dimethyl-1-(triazol-1-yl)butan-2-one
CID 19813968
2-hydroxy-3-(triazol-1-yl)propanoic acid
CID 84650508
(2R)-3-methyl-2-[[2-(triazol-1-yl)acetyl]amino]butanoic acid
CID 81453562
2-[3-(triazol-1-yl)propanoylamino]propanoic acid
CID 43211063
4,4-dimethyl-2-[[2-(triazol-1-yl)ethylcarbamoylamino]methyl]pentanoic acid
CID 107474623
(E)-3-[2-[3-(triazol-1-yl)propanoylamino]-4-pyridinyl]prop-2-enoic acid
CID 102822114
triazol-1-ylmethyl 2,2-dimethylpropanoate
CID 142289422

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(E)-2-carboxyethenyl]amino]-3-methyl-3-sulfino-4-(triazol-1-yl)butanoic acid?
The IUPAC name of (2S,3S)-2-[[(E)-2-carboxyethenyl]amino]-3-methyl-3-sulfino-4-(triazol-1-yl)butanoic acid (CID 50904887) is (2S,3S)-2-[[(E)-2-carboxyethenyl]amino]-3-methyl-3-sulfino-4-(triazol-1-yl)butanoic acid.
What is the SMILES notation for (2S,3S)-2-[[(E)-2-carboxyethenyl]amino]-3-methyl-3-sulfino-4-(triazol-1-yl)butanoic acid?
The canonical SMILES for (2S,3S)-2-[[(E)-2-carboxyethenyl]amino]-3-methyl-3-sulfino-4-(triazol-1-yl)butanoic acid is C[C@](Cn1ccnn1)([C@@H](N/C=C/C(=O)O)C(=O)O)S(=O)O.
What is the InChIKey of (2S,3S)-2-[[(E)-2-carboxyethenyl]amino]-3-methyl-3-sulfino-4-(triazol-1-yl)butanoic acid?
The InChIKey is GHUPJAVAQGJUHD-QZWDGIGVSA-N. The full InChI is InChI=1S/C10H14N4O6S/c1-10(21(19)20,6-14-5-4-12-13-14)8(9(17)18)11-3-2-7(15)16/h2-5,8,11H,6H2,1H3,(H,15,16)(H,17,18)(H,19,20)/b3-2+/t8-,10-/m0/s1.
What are the key properties of (2S,3S)-2-[[(E)-2-carboxyethenyl]amino]-3-methyl-3-sulfino-4-(triazol-1-yl)butanoic acid?
(2S,3S)-2-[[(E)-2-carboxyethenyl]amino]-3-methyl-3-sulfino-4-(triazol-1-yl)butanoic acid has a molecular weight of 318.31 g/mol, XLogP of -1.10, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(E)-2-carboxyethenyl]amino]-3-methyl-3-sulfino-4-(triazol-1-yl)butanoic acid is sourced from PubChem (CID 50904887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).