(4S,5S)-5-[[(2S)-1-(decylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-oxo-1,3,2-dioxathiolane-4-carboxylic acid

C20H36N2O7S — CID 18651997

IUPAC(4S,5S)-5-[[(2S)-1-(decylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-oxo-1,3,2-dioxathiolane-4-carboxylic acid
SMILESCCCCCCCCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1OS(=O)O[C@@H]1C(=O)O
InChIInChI=1S/C20H36N2O7S/c1-4-5-6-7-8-9-10-11-12-21-18(23)15(13-14(2)3)22-19(24)16-17(20(25)26)29-30(27)28-16/h14-17H,4-13H2,1-3H3,(H,21,23)(H,22,24)(H,25,26)/t15-,16-,17-,30?/m0/s1
InChIKeyWDEINRZBEYHRRF-ZUEBXRPGSA-N
MW448.58 g/mol
LogP2.22
Rot. Bonds15

About (4S,5S)-5-[[(2S)-1-(decylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-oxo-1,3,2-dioxathiolane-4-carboxylic acid

(4S,5S)-5-[[(2S)-1-(decylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-oxo-1,3,2-dioxathiolane-4-carboxylic acid (PubChem CID 18651997) has the molecular formula C20H36N2O7S and a molecular weight of 448.58 g/mol. Its IUPAC name is (4S,5S)-5-[[(2S)-1-(decylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-oxo-1,3,2-dioxathiolane-4-carboxylic acid.

Molecular Properties

Compound Name(4S,5S)-5-[[(2S)-1-(decylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-oxo-1,3,2-dioxathiolane-4-carboxylic acid
PubChem CID18651997
Molecular FormulaC20H36N2O7S
Molecular Weight448.58 g/mol
Exact Mass448.22
IUPAC Name(4S,5S)-5-[[(2S)-1-(decylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-oxo-1,3,2-dioxathiolane-4-carboxylic acid
SMILESCCCCCCCCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1OS(=O)O[C@@H]1C(=O)O
InChIInChI=1S/C20H36N2O7S/c1-4-5-6-7-8-9-10-11-12-21-18(23)15(13-14(2)3)22-19(24)16-17(20(25)26)29-30(27)28-16/h14-17H,4-13H2,1-3H3,(H,21,23)(H,22,24)(H,25,26)/t15-,16-,17-,30?/m0/s1
InChIKeyWDEINRZBEYHRRF-ZUEBXRPGSA-N
XLogP2.22
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.58
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S,5S)-5-[[(2S)-1-(decylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-oxo-1,3,2-dioxathiolane-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[[1-(5-hydroxypentylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 3074703
N-[(2S)-4-methyl-1-(octylamino)-1-oxopentan-2-yl]octadecanamide
CID 135364151
N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]docosanamide
CID 135364067
N-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]hexadecanamide
CID 135364086
N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]hexadecanamide
CID 135364087
3-[[(2S)-1-[[(5S)-5-amino-5-carboxypentyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 3074704
N-[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]dodecanamide
CID 101082096
11-[[2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoic acid
CID 72758700
sodium;(2S,3S)-3-[[(2S)-1-[2-(diethylamino)ethylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid;hydride
CID 173427162
(2S)-N-[(2S)-4-methyl-1-(octadecylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 102062594
methyl 11-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoate
CID 11168170
tert-butyl N-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 135363955

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-[[(2S)-1-(decylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-oxo-1,3,2-dioxathiolane-4-carboxylic acid?
The IUPAC name of (4S,5S)-5-[[(2S)-1-(decylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-oxo-1,3,2-dioxathiolane-4-carboxylic acid (CID 18651997) is (4S,5S)-5-[[(2S)-1-(decylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-oxo-1,3,2-dioxathiolane-4-carboxylic acid.
What is the SMILES notation for (4S,5S)-5-[[(2S)-1-(decylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-oxo-1,3,2-dioxathiolane-4-carboxylic acid?
The canonical SMILES for (4S,5S)-5-[[(2S)-1-(decylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-oxo-1,3,2-dioxathiolane-4-carboxylic acid is CCCCCCCCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1OS(=O)O[C@@H]1C(=O)O.
What is the InChIKey of (4S,5S)-5-[[(2S)-1-(decylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-oxo-1,3,2-dioxathiolane-4-carboxylic acid?
The InChIKey is WDEINRZBEYHRRF-ZUEBXRPGSA-N. The full InChI is InChI=1S/C20H36N2O7S/c1-4-5-6-7-8-9-10-11-12-21-18(23)15(13-14(2)3)22-19(24)16-17(20(25)26)29-30(27)28-16/h14-17H,4-13H2,1-3H3,(H,21,23)(H,22,24)(H,25,26)/t15-,16-,17-,30?/m0/s1.
What are the key properties of (4S,5S)-5-[[(2S)-1-(decylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-oxo-1,3,2-dioxathiolane-4-carboxylic acid?
(4S,5S)-5-[[(2S)-1-(decylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-oxo-1,3,2-dioxathiolane-4-carboxylic acid has a molecular weight of 448.58 g/mol, XLogP of 2.22, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-[[(2S)-1-(decylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-oxo-1,3,2-dioxathiolane-4-carboxylic acid is sourced from PubChem (CID 18651997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).