(2S)-2-[2-[(1R)-1-carboxy-2-sulfanylethyl]hydrazinyl]-4-sulfanylbutanoic acid

C7H14N2O4S2 — CID 175742522

IUPAC(2S)-2-[2-[(1R)-1-carboxy-2-sulfanylethyl]hydrazinyl]-4-sulfanylbutanoic acid
SMILESO=C(O)[C@H](CS)NN[C@@H](CCS)C(=O)O
InChIInChI=1S/C7H14N2O4S2/c10-6(11)4(1-2-14)8-9-5(3-15)7(12)13/h4-5,8-9,14-15H,1-3H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1
InChIKeyYKMROLAOWBMWTH-WHFBIAKZSA-N
MW254.33 g/mol
LogP-0.76
Rot. Bonds8

About (2S)-2-[2-[(1R)-1-carboxy-2-sulfanylethyl]hydrazinyl]-4-sulfanylbutanoic acid

(2S)-2-[2-[(1R)-1-carboxy-2-sulfanylethyl]hydrazinyl]-4-sulfanylbutanoic acid (PubChem CID 175742522) has the molecular formula C7H14N2O4S2 and a molecular weight of 254.33 g/mol. Its IUPAC name is (2S)-2-[2-[(1R)-1-carboxy-2-sulfanylethyl]hydrazinyl]-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[(1R)-1-carboxy-2-sulfanylethyl]hydrazinyl]-4-sulfanylbutanoic acid
PubChem CID175742522
Molecular FormulaC7H14N2O4S2
Molecular Weight254.33 g/mol
Exact Mass254.04
IUPAC Name(2S)-2-[2-[(1R)-1-carboxy-2-sulfanylethyl]hydrazinyl]-4-sulfanylbutanoic acid
SMILESO=C(O)[C@H](CS)NN[C@@H](CCS)C(=O)O
InChIInChI=1S/C7H14N2O4S2/c10-6(11)4(1-2-14)8-9-5(3-15)7(12)13/h4-5,8-9,14-15H,1-3H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1
InChIKeyYKMROLAOWBMWTH-WHFBIAKZSA-N
XLogP-0.76
TPSA98.66 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.33
LogP ≤ 5-0.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[2-[(1R)-1-carboxy-2-sulfanylethyl]hydrazinyl]pentanedioic acid
CID 54314797
(2S)-4-sulfanyl-2-(trifluoromethylamino)butanoic acid
CID 54534650
(2R)-2-(silylamino)-3-sulfanylpropanoic acid
CID 175735722
(2R)-2-(iodoamino)-3-sulfanylpropanoic acid
CID 142742192
2-[[6-[(1-carboxy-3-sulfanylpropyl)amino]-1,2,4,5-tetrazin-3-yl]amino]-4-sulfanylbutanoic acid
CID 139244647
(2S)-2-[[(2S)-butan-2-yl]amino]-4-sulfanylbutanoic acid
CID 88802141
(2R)-2-[[[(1R)-1-carboxy-2-sulfanylethyl]amino]oxyamino]-3-sulfanylpropanoic acid
CID 166514845
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-sulfanylbutanoic acid
CID 11148435
(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-4-sulfanylbutanoic acid
CID 14969956
(2R)-2-(boronoamino)-3-sulfanylpropanoic acid
CID 140750018
(2S)-2-(2-oxohydrazinyl)-3-sulfanylpropanoic acid
CID 21157216
2-[[(1-carboxy-2-sulfanylethyl)amino]methyl]propanedioic acid
CID 87237898

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(1R)-1-carboxy-2-sulfanylethyl]hydrazinyl]-4-sulfanylbutanoic acid?
The IUPAC name of (2S)-2-[2-[(1R)-1-carboxy-2-sulfanylethyl]hydrazinyl]-4-sulfanylbutanoic acid (CID 175742522) is (2S)-2-[2-[(1R)-1-carboxy-2-sulfanylethyl]hydrazinyl]-4-sulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[2-[(1R)-1-carboxy-2-sulfanylethyl]hydrazinyl]-4-sulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[2-[(1R)-1-carboxy-2-sulfanylethyl]hydrazinyl]-4-sulfanylbutanoic acid is O=C(O)[C@H](CS)NN[C@@H](CCS)C(=O)O.
What is the InChIKey of (2S)-2-[2-[(1R)-1-carboxy-2-sulfanylethyl]hydrazinyl]-4-sulfanylbutanoic acid?
The InChIKey is YKMROLAOWBMWTH-WHFBIAKZSA-N. The full InChI is InChI=1S/C7H14N2O4S2/c10-6(11)4(1-2-14)8-9-5(3-15)7(12)13/h4-5,8-9,14-15H,1-3H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1.
What are the key properties of (2S)-2-[2-[(1R)-1-carboxy-2-sulfanylethyl]hydrazinyl]-4-sulfanylbutanoic acid?
(2S)-2-[2-[(1R)-1-carboxy-2-sulfanylethyl]hydrazinyl]-4-sulfanylbutanoic acid has a molecular weight of 254.33 g/mol, XLogP of -0.76, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(1R)-1-carboxy-2-sulfanylethyl]hydrazinyl]-4-sulfanylbutanoic acid is sourced from PubChem (CID 175742522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).