[(3S)-3-amino-1-[(3S)-3-amino-2-oxobutyl]-5-(2-boronoethyl)piperidin-3-yl]sulfanylformic acid

C12H24BN3O5S — CID 174008999

IUPAC[(3S)-3-amino-1-[(3S)-3-amino-2-oxobutyl]-5-(2-boronoethyl)piperidin-3-yl]sulfanylformic acid
SMILESC[C@H](N)C(=O)CN1CC(CCB(O)O)C[C@](N)(SC(=O)O)C1
InChIInChI=1S/C12H24BN3O5S/c1-8(14)10(17)6-16-5-9(2-3-13(20)21)4-12(15,7-16)22-11(18)19/h8-9,20-21H,2-7,14-15H2,1H3,(H,18,19)/t8-,9?,12-/m0/s1
InChIKeyGOSPQTOFHBVDDV-OYGLUPDLSA-N
MW333.22 g/mol
LogP-0.85
Rot. Bonds7

About [(3S)-3-amino-1-[(3S)-3-amino-2-oxobutyl]-5-(2-boronoethyl)piperidin-3-yl]sulfanylformic acid

[(3S)-3-amino-1-[(3S)-3-amino-2-oxobutyl]-5-(2-boronoethyl)piperidin-3-yl]sulfanylformic acid (PubChem CID 174008999) has the molecular formula C12H24BN3O5S and a molecular weight of 333.22 g/mol. Its IUPAC name is [(3S)-3-amino-1-[(3S)-3-amino-2-oxobutyl]-5-(2-boronoethyl)piperidin-3-yl]sulfanylformic acid.

Molecular Properties

Compound Name[(3S)-3-amino-1-[(3S)-3-amino-2-oxobutyl]-5-(2-boronoethyl)piperidin-3-yl]sulfanylformic acid
PubChem CID174008999
Molecular FormulaC12H24BN3O5S
Molecular Weight333.22 g/mol
Exact Mass333.15
IUPAC Name[(3S)-3-amino-1-[(3S)-3-amino-2-oxobutyl]-5-(2-boronoethyl)piperidin-3-yl]sulfanylformic acid
SMILESC[C@H](N)C(=O)CN1CC(CCB(O)O)C[C@](N)(SC(=O)O)C1
InChIInChI=1S/C12H24BN3O5S/c1-8(14)10(17)6-16-5-9(2-3-13(20)21)4-12(15,7-16)22-11(18)19/h8-9,20-21H,2-7,14-15H2,1H3,(H,18,19)/t8-,9?,12-/m0/s1
InChIKeyGOSPQTOFHBVDDV-OYGLUPDLSA-N
XLogP-0.85
TPSA150.11 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 5-0.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-amino-1-[(3S)-3-amino-2-oxobutyl]-5-(2-boronoethyl)piperidin-3-yl]sulfanylformic acid?
The IUPAC name of [(3S)-3-amino-1-[(3S)-3-amino-2-oxobutyl]-5-(2-boronoethyl)piperidin-3-yl]sulfanylformic acid (CID 174008999) is [(3S)-3-amino-1-[(3S)-3-amino-2-oxobutyl]-5-(2-boronoethyl)piperidin-3-yl]sulfanylformic acid.
What is the SMILES notation for [(3S)-3-amino-1-[(3S)-3-amino-2-oxobutyl]-5-(2-boronoethyl)piperidin-3-yl]sulfanylformic acid?
The canonical SMILES for [(3S)-3-amino-1-[(3S)-3-amino-2-oxobutyl]-5-(2-boronoethyl)piperidin-3-yl]sulfanylformic acid is C[C@H](N)C(=O)CN1CC(CCB(O)O)C[C@](N)(SC(=O)O)C1.
What is the InChIKey of [(3S)-3-amino-1-[(3S)-3-amino-2-oxobutyl]-5-(2-boronoethyl)piperidin-3-yl]sulfanylformic acid?
The InChIKey is GOSPQTOFHBVDDV-OYGLUPDLSA-N. The full InChI is InChI=1S/C12H24BN3O5S/c1-8(14)10(17)6-16-5-9(2-3-13(20)21)4-12(15,7-16)22-11(18)19/h8-9,20-21H,2-7,14-15H2,1H3,(H,18,19)/t8-,9?,12-/m0/s1.
What are the key properties of [(3S)-3-amino-1-[(3S)-3-amino-2-oxobutyl]-5-(2-boronoethyl)piperidin-3-yl]sulfanylformic acid?
[(3S)-3-amino-1-[(3S)-3-amino-2-oxobutyl]-5-(2-boronoethyl)piperidin-3-yl]sulfanylformic acid has a molecular weight of 333.22 g/mol, XLogP of -0.85, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-amino-1-[(3S)-3-amino-2-oxobutyl]-5-(2-boronoethyl)piperidin-3-yl]sulfanylformic acid is sourced from PubChem (CID 174008999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).