(2S)-2-amino-3-hydroxy-1-[(3R)-3-isocyano-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one

C11H18N4O2S — CID 169318412

IUPAC(2S)-2-amino-3-hydroxy-1-[(3R)-3-isocyano-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
SMILES[C-]#[N+][C@@H]1CSC2(CCN(C(=O)[C@@H](N)CO)CC2)N1
InChIInChI=1S/C11H18N4O2S/c1-13-9-7-18-11(14-9)2-4-15(5-3-11)10(17)8(12)6-16/h8-9,14,16H,2-7,12H2/t8-,9-/m0/s1
InChIKeyQGZVWEWFKAKAAU-IUCAKERBSA-N
MW270.36 g/mol
LogP-0.79
Rot. Bonds2

About (2S)-2-amino-3-hydroxy-1-[(3R)-3-isocyano-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one

(2S)-2-amino-3-hydroxy-1-[(3R)-3-isocyano-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one (PubChem CID 169318412) has the molecular formula C11H18N4O2S and a molecular weight of 270.36 g/mol. Its IUPAC name is (2S)-2-amino-3-hydroxy-1-[(3R)-3-isocyano-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-hydroxy-1-[(3R)-3-isocyano-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
PubChem CID169318412
Molecular FormulaC11H18N4O2S
Molecular Weight270.36 g/mol
Exact Mass270.12
IUPAC Name(2S)-2-amino-3-hydroxy-1-[(3R)-3-isocyano-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
SMILES[C-]#[N+][C@@H]1CSC2(CCN(C(=O)[C@@H](N)CO)CC2)N1
InChIInChI=1S/C11H18N4O2S/c1-13-9-7-18-11(14-9)2-4-15(5-3-11)10(17)8(12)6-16/h8-9,14,16H,2-7,12H2/t8-,9-/m0/s1
InChIKeyQGZVWEWFKAKAAU-IUCAKERBSA-N
XLogP-0.79
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 5-0.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-8-(2-amino-3-hydroxypropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 170385712
1-[(3R)-3-isocyano-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]-2,2-dimethylpropan-1-one
CID 169318655
(2S)-2-amino-3-hydroxy-1-(8-methyl-5-thia-2,8-diazaspiro[3.4]octan-2-yl)propan-1-one
CID 169318691
(2R)-2-amino-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propan-1-one;dihydrochloride
CID 23540162
2-amino-1-(3,4-dimethylpiperazin-1-yl)-3-hydroxypropan-1-one
CID 154650946
(2S)-2-amino-3-hydroxy-1-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-1-one
CID 173096022
(2S)-2-amino-1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-hydroxypropan-1-one
CID 70755897
(2S)-2-amino-1-(4-benzyl-1-thia-4,7-diazaspiro[4.4]nonan-7-yl)-3-hydroxypropan-1-one
CID 169318495
(2S)-2-amino-1-(7,7-dimethyl-1,4-thiazepan-4-yl)pentan-1-one
CID 107571032
2-amino-1,3-di(piperazin-1-yl)propan-1-one
CID 82511538
3-amino-4-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-4-oxobutanoic acid
CID 64894748
N-butan-2-yl-8-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 4013988

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-hydroxy-1-[(3R)-3-isocyano-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one?
The IUPAC name of (2S)-2-amino-3-hydroxy-1-[(3R)-3-isocyano-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one (CID 169318412) is (2S)-2-amino-3-hydroxy-1-[(3R)-3-isocyano-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one.
What is the SMILES notation for (2S)-2-amino-3-hydroxy-1-[(3R)-3-isocyano-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one?
The canonical SMILES for (2S)-2-amino-3-hydroxy-1-[(3R)-3-isocyano-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one is [C-]#[N+][C@@H]1CSC2(CCN(C(=O)[C@@H](N)CO)CC2)N1.
What is the InChIKey of (2S)-2-amino-3-hydroxy-1-[(3R)-3-isocyano-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one?
The InChIKey is QGZVWEWFKAKAAU-IUCAKERBSA-N. The full InChI is InChI=1S/C11H18N4O2S/c1-13-9-7-18-11(14-9)2-4-15(5-3-11)10(17)8(12)6-16/h8-9,14,16H,2-7,12H2/t8-,9-/m0/s1.
What are the key properties of (2S)-2-amino-3-hydroxy-1-[(3R)-3-isocyano-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one?
(2S)-2-amino-3-hydroxy-1-[(3R)-3-isocyano-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one has a molecular weight of 270.36 g/mol, XLogP of -0.79, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-hydroxy-1-[(3R)-3-isocyano-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one is sourced from PubChem (CID 169318412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).