ethyl (3S)-4-[(2-amino-5-chloro-3-pyridinyl)sulfonylamino]-3-hydroxy-3-methylbutanoate

C12H18ClN3O5S — CID 97350431

IUPACethyl (3S)-4-[(2-amino-5-chloro-3-pyridinyl)sulfonylamino]-3-hydroxy-3-methylbutanoate
SMILESCCOC(=O)C[C@](C)(O)CNS(=O)(=O)c1cc(Cl)cnc1N
InChIInChI=1S/C12H18ClN3O5S/c1-3-21-10(17)5-12(2,18)7-16-22(19,20)9-4-8(13)6-15-11(9)14/h4,6,16,18H,3,5,7H2,1-2H3,(H2,14,15)/t12-/m0/s1
InChIKeySOJHPYKXOSNRQR-LBPRGKRZSA-N
MW351.81 g/mol
LogP0.30
Rot. Bonds7

About ethyl (3S)-4-[(2-amino-5-chloro-3-pyridinyl)sulfonylamino]-3-hydroxy-3-methylbutanoate

ethyl (3S)-4-[(2-amino-5-chloro-3-pyridinyl)sulfonylamino]-3-hydroxy-3-methylbutanoate (PubChem CID 97350431) has the molecular formula C12H18ClN3O5S and a molecular weight of 351.81 g/mol. Its IUPAC name is ethyl (3S)-4-[(2-amino-5-chloro-3-pyridinyl)sulfonylamino]-3-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Nameethyl (3S)-4-[(2-amino-5-chloro-3-pyridinyl)sulfonylamino]-3-hydroxy-3-methylbutanoate
PubChem CID97350431
Molecular FormulaC12H18ClN3O5S
Molecular Weight351.81 g/mol
Exact Mass351.07
IUPAC Nameethyl (3S)-4-[(2-amino-5-chloro-3-pyridinyl)sulfonylamino]-3-hydroxy-3-methylbutanoate
SMILESCCOC(=O)C[C@](C)(O)CNS(=O)(=O)c1cc(Cl)cnc1N
InChIInChI=1S/C12H18ClN3O5S/c1-3-21-10(17)5-12(2,18)7-16-22(19,20)9-4-8(13)6-15-11(9)14/h4,6,16,18H,3,5,7H2,1-2H3,(H2,14,15)/t12-/m0/s1
InChIKeySOJHPYKXOSNRQR-LBPRGKRZSA-N
XLogP0.30
TPSA131.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.81
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-4-[(2-amino-5-chloro-3-pyridinyl)sulfonylamino]-3-hydroxy-3-methylbutanoate?
The IUPAC name of ethyl (3S)-4-[(2-amino-5-chloro-3-pyridinyl)sulfonylamino]-3-hydroxy-3-methylbutanoate (CID 97350431) is ethyl (3S)-4-[(2-amino-5-chloro-3-pyridinyl)sulfonylamino]-3-hydroxy-3-methylbutanoate.
What is the SMILES notation for ethyl (3S)-4-[(2-amino-5-chloro-3-pyridinyl)sulfonylamino]-3-hydroxy-3-methylbutanoate?
The canonical SMILES for ethyl (3S)-4-[(2-amino-5-chloro-3-pyridinyl)sulfonylamino]-3-hydroxy-3-methylbutanoate is CCOC(=O)C[C@](C)(O)CNS(=O)(=O)c1cc(Cl)cnc1N.
What is the InChIKey of ethyl (3S)-4-[(2-amino-5-chloro-3-pyridinyl)sulfonylamino]-3-hydroxy-3-methylbutanoate?
The InChIKey is SOJHPYKXOSNRQR-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H18ClN3O5S/c1-3-21-10(17)5-12(2,18)7-16-22(19,20)9-4-8(13)6-15-11(9)14/h4,6,16,18H,3,5,7H2,1-2H3,(H2,14,15)/t12-/m0/s1.
What are the key properties of ethyl (3S)-4-[(2-amino-5-chloro-3-pyridinyl)sulfonylamino]-3-hydroxy-3-methylbutanoate?
ethyl (3S)-4-[(2-amino-5-chloro-3-pyridinyl)sulfonylamino]-3-hydroxy-3-methylbutanoate has a molecular weight of 351.81 g/mol, XLogP of 0.30, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-4-[(2-amino-5-chloro-3-pyridinyl)sulfonylamino]-3-hydroxy-3-methylbutanoate is sourced from PubChem (CID 97350431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).