(2S,3S)-3-hydroxy-2-[(3-sulfocyclopentanecarbonyl)amino]butanoic acid

C10H17NO7S — CID 140895558

IUPAC(2S,3S)-3-hydroxy-2-[(3-sulfocyclopentanecarbonyl)amino]butanoic acid
SMILESC[C@H](O)[C@H](NC(=O)C1CCC(S(=O)(=O)O)C1)C(=O)O
InChIInChI=1S/C10H17NO7S/c1-5(12)8(10(14)15)11-9(13)6-2-3-7(4-6)19(16,17)18/h5-8,12H,2-4H2,1H3,(H,11,13)(H,14,15)(H,16,17,18)/t5-,6?,7?,8-/m0/s1
InChIKeyWVGASZXIQKBZAT-UMULYZNJSA-N
MW295.31 g/mol
LogP-1.01
Rot. Bonds5

About (2S,3S)-3-hydroxy-2-[(3-sulfocyclopentanecarbonyl)amino]butanoic acid

(2S,3S)-3-hydroxy-2-[(3-sulfocyclopentanecarbonyl)amino]butanoic acid (PubChem CID 140895558) has the molecular formula C10H17NO7S and a molecular weight of 295.31 g/mol. Its IUPAC name is (2S,3S)-3-hydroxy-2-[(3-sulfocyclopentanecarbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-hydroxy-2-[(3-sulfocyclopentanecarbonyl)amino]butanoic acid
PubChem CID140895558
Molecular FormulaC10H17NO7S
Molecular Weight295.31 g/mol
Exact Mass295.07
IUPAC Name(2S,3S)-3-hydroxy-2-[(3-sulfocyclopentanecarbonyl)amino]butanoic acid
SMILESC[C@H](O)[C@H](NC(=O)C1CCC(S(=O)(=O)O)C1)C(=O)O
InChIInChI=1S/C10H17NO7S/c1-5(12)8(10(14)15)11-9(13)6-2-3-7(4-6)19(16,17)18/h5-8,12H,2-4H2,1H3,(H,11,13)(H,14,15)(H,16,17,18)/t5-,6?,7?,8-/m0/s1
InChIKeyWVGASZXIQKBZAT-UMULYZNJSA-N
XLogP-1.01
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 5-1.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-2-[(3-aminocyclopentanecarbonyl)amino]-3-hydroxybutanoic acid
CID 104965247
2-[(4-tert-butylcyclohexanecarbonyl)amino]-3-hydroxybutanoic acid
CID 43238721
(2S,3R)-3-hydroxy-2-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]butanoic acid
CID 93098157
(2S,3R)-2-(cyclopropylsulfonylamino)-3-hydroxybutanoic acid
CID 104935303
3-hydroxy-2-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)butanoic acid
CID 113424717
(2S)-3-(4-hydroxyphenyl)-2-[[(1S,3S)-3-sulfocyclopentanecarbonyl]amino]propanoic acid
CID 146875903
3-hydroxy-2-[(5-methyloxolane-3-carbonyl)amino]butanoic acid
CID 114824297
2-(cyclohex-3-ene-1-carbonylamino)-3-hydroxybutanoic acid
CID 24699400
(2R)-2-[(3-aminocyclopentanecarbonyl)amino]-3-methylbutanoic acid
CID 66009453
(2S)-3-methyl-2-[[(2S,4S)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid
CID 140895492
2-(bicyclo[2.2.1]heptane-2-carbonylamino)-3-hydroxybutanoic acid
CID 43209742
(2S,3R)-3-hydroxy-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]butanoic acid
CID 104964524

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-hydroxy-2-[(3-sulfocyclopentanecarbonyl)amino]butanoic acid?
The IUPAC name of (2S,3S)-3-hydroxy-2-[(3-sulfocyclopentanecarbonyl)amino]butanoic acid (CID 140895558) is (2S,3S)-3-hydroxy-2-[(3-sulfocyclopentanecarbonyl)amino]butanoic acid.
What is the SMILES notation for (2S,3S)-3-hydroxy-2-[(3-sulfocyclopentanecarbonyl)amino]butanoic acid?
The canonical SMILES for (2S,3S)-3-hydroxy-2-[(3-sulfocyclopentanecarbonyl)amino]butanoic acid is C[C@H](O)[C@H](NC(=O)C1CCC(S(=O)(=O)O)C1)C(=O)O.
What is the InChIKey of (2S,3S)-3-hydroxy-2-[(3-sulfocyclopentanecarbonyl)amino]butanoic acid?
The InChIKey is WVGASZXIQKBZAT-UMULYZNJSA-N. The full InChI is InChI=1S/C10H17NO7S/c1-5(12)8(10(14)15)11-9(13)6-2-3-7(4-6)19(16,17)18/h5-8,12H,2-4H2,1H3,(H,11,13)(H,14,15)(H,16,17,18)/t5-,6?,7?,8-/m0/s1.
What are the key properties of (2S,3S)-3-hydroxy-2-[(3-sulfocyclopentanecarbonyl)amino]butanoic acid?
(2S,3S)-3-hydroxy-2-[(3-sulfocyclopentanecarbonyl)amino]butanoic acid has a molecular weight of 295.31 g/mol, XLogP of -1.01, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-hydroxy-2-[(3-sulfocyclopentanecarbonyl)amino]butanoic acid is sourced from PubChem (CID 140895558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).