3-[[(2S)-2-amino-4-cyanobutoxy]carbonylamino]-5-chloro-2-hydroxybenzenesulfonic acid

C12H14ClN3O6S — CID 89346565

IUPAC3-[[(2S)-2-amino-4-cyanobutoxy]carbonylamino]-5-chloro-2-hydroxybenzenesulfonic acid
SMILESN#CCC[C@H](N)COC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C12H14ClN3O6S/c13-7-4-9(11(17)10(5-7)23(19,20)21)16-12(18)22-6-8(15)2-1-3-14/h4-5,8,17H,1-2,6,15H2,(H,16,18)(H,19,20,21)/t8-/m0/s1
InChIKeyLEIBMHFRGPYQCT-QMMMGPOBSA-N
MW363.78 g/mol
LogP1.47
Rot. Bonds6

About 3-[[(2S)-2-amino-4-cyanobutoxy]carbonylamino]-5-chloro-2-hydroxybenzenesulfonic acid

3-[[(2S)-2-amino-4-cyanobutoxy]carbonylamino]-5-chloro-2-hydroxybenzenesulfonic acid (PubChem CID 89346565) has the molecular formula C12H14ClN3O6S and a molecular weight of 363.78 g/mol. Its IUPAC name is 3-[[(2S)-2-amino-4-cyanobutoxy]carbonylamino]-5-chloro-2-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name3-[[(2S)-2-amino-4-cyanobutoxy]carbonylamino]-5-chloro-2-hydroxybenzenesulfonic acid
PubChem CID89346565
Molecular FormulaC12H14ClN3O6S
Molecular Weight363.78 g/mol
Exact Mass363.03
IUPAC Name3-[[(2S)-2-amino-4-cyanobutoxy]carbonylamino]-5-chloro-2-hydroxybenzenesulfonic acid
SMILESN#CCC[C@H](N)COC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C12H14ClN3O6S/c13-7-4-9(11(17)10(5-7)23(19,20)21)16-12(18)22-6-8(15)2-1-3-14/h4-5,8,17H,1-2,6,15H2,(H,16,18)(H,19,20,21)/t8-/m0/s1
InChIKeyLEIBMHFRGPYQCT-QMMMGPOBSA-N
XLogP1.47
TPSA162.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.78
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-{[(5-chloro-2-hydroxy-3-sulfophenyl)carbamoyl]amino}propanoic acid
CID 53377991
3-[[(2S)-2-amino-3-methoxy-3-oxopropyl]carbamoylamino]-5-chloro-2-hydroxybenzenesulfonic acid
CID 89346541
(2S)-2-amino-4-[(5-chloro-2-hydroxy-3-sulfophenyl)carbamoyl]butanoic acid
CID 45275684
3-({[(2S)-2-amino-propoxy]carbonyl}amino)-5-chloro-2-hydroxybenzene-1-sulfonic acid
CID 53379288
3-[[(2S)-2-amino-3-methylbutoxy]carbonylamino]-5-chloro-2-hydroxybenzenesulfonic acid
CID 53379289
3-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid
CID 53468834
3-[(4S)-4-amino-5-ethoxy-5-oxopentanamido]-5-chloro-2-hydroxybenzene-1-sulfonic acid
CID 53469027
3-[[(4S)-4-amino-5-oxo-5-propan-2-yloxypentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid
CID 53469028
2-Amino-3-[(5-chloro-2-hydroxy-3-sulfophenyl)carbamoyloxy]propanoic acid
CID 54588640
2-Amino-5-(5-chloro-2-hydroxy-3-sulfoanilino)-5-oxopentanoic acid
CID 54588705
2-Amino-3-[(5-chloro-2-hydroxy-3-sulfophenyl)carbamoylamino]propanoic acid
CID 76026237
3-[(2-Amino-3-methylbutoxy)carbonylamino]-5-chloro-2-hydroxybenzenesulfonic acid
CID 76028774

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-amino-4-cyanobutoxy]carbonylamino]-5-chloro-2-hydroxybenzenesulfonic acid?
The IUPAC name of 3-[[(2S)-2-amino-4-cyanobutoxy]carbonylamino]-5-chloro-2-hydroxybenzenesulfonic acid (CID 89346565) is 3-[[(2S)-2-amino-4-cyanobutoxy]carbonylamino]-5-chloro-2-hydroxybenzenesulfonic acid.
What is the SMILES notation for 3-[[(2S)-2-amino-4-cyanobutoxy]carbonylamino]-5-chloro-2-hydroxybenzenesulfonic acid?
The canonical SMILES for 3-[[(2S)-2-amino-4-cyanobutoxy]carbonylamino]-5-chloro-2-hydroxybenzenesulfonic acid is N#CCC[C@H](N)COC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O.
What is the InChIKey of 3-[[(2S)-2-amino-4-cyanobutoxy]carbonylamino]-5-chloro-2-hydroxybenzenesulfonic acid?
The InChIKey is LEIBMHFRGPYQCT-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14ClN3O6S/c13-7-4-9(11(17)10(5-7)23(19,20)21)16-12(18)22-6-8(15)2-1-3-14/h4-5,8,17H,1-2,6,15H2,(H,16,18)(H,19,20,21)/t8-/m0/s1.
What are the key properties of 3-[[(2S)-2-amino-4-cyanobutoxy]carbonylamino]-5-chloro-2-hydroxybenzenesulfonic acid?
3-[[(2S)-2-amino-4-cyanobutoxy]carbonylamino]-5-chloro-2-hydroxybenzenesulfonic acid has a molecular weight of 363.78 g/mol, XLogP of 1.47, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-amino-4-cyanobutoxy]carbonylamino]-5-chloro-2-hydroxybenzenesulfonic acid is sourced from PubChem (CID 89346565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).