sodium;(2S,3S)-3-[[(2S)-1-[2-(diethylamino)ethylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid;hydride

C16H30N3NaO5 — CID 173427162

IUPACsodium;(2S,3S)-3-[[(2S)-1-[2-(diethylamino)ethylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid;hydride
SMILESCCN(CC)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)O.[H-].[Na+]
InChIInChI=1S/C16H29N3O5.Na.H/c1-5-19(6-2)8-7-17-14(20)11(9-10(3)4)18-15(21)12-13(24-12)16(22)23;;/h10-13H,5-9H2,1-4H3,(H,17,20)(H,18,21)(H,22,23);;/q;+1;-1/t11-,12-,13-;;/m0../s1
InChIKeyWMVUXSVBKYYJOK-DUXBUTLISA-N
MW367.42 g/mol
LogP-3.06
Rot. Bonds11

About sodium;(2S,3S)-3-[[(2S)-1-[2-(diethylamino)ethylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid;hydride

sodium;(2S,3S)-3-[[(2S)-1-[2-(diethylamino)ethylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid;hydride (PubChem CID 173427162) has the molecular formula C16H30N3NaO5 and a molecular weight of 367.42 g/mol. Its IUPAC name is sodium;(2S,3S)-3-[[(2S)-1-[2-(diethylamino)ethylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid;hydride.

Molecular Properties

Compound Namesodium;(2S,3S)-3-[[(2S)-1-[2-(diethylamino)ethylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid;hydride
PubChem CID173427162
Molecular FormulaC16H30N3NaO5
Molecular Weight367.42 g/mol
Exact Mass367.21
IUPAC Namesodium;(2S,3S)-3-[[(2S)-1-[2-(diethylamino)ethylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid;hydride
SMILESCCN(CC)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)O.[H-].[Na+]
InChIInChI=1S/C16H29N3O5.Na.H/c1-5-19(6-2)8-7-17-14(20)11(9-10(3)4)18-15(21)12-13(24-12)16(22)23;;/h10-13H,5-9H2,1-4H3,(H,17,20)(H,18,21)(H,22,23);;/q;+1;-1/t11-,12-,13-;;/m0../s1
InChIKeyWMVUXSVBKYYJOK-DUXBUTLISA-N
XLogP-3.06
TPSA111.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 5-3.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-[[1-(5-hydroxypentylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 3074703
3-[[(2S)-1-[[(5S)-5-amino-5-carboxypentyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 3074704
(2S,3S)-3-[[(2S)-4,5,5,5-tetradeuterio-1-(3-methylbutylamino)-1-oxo-4-(trideuteriomethyl)pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 50943268
(2S,3S)-N-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-3-(propylaminocarbamoyl)oxirane-2-carboxamide
CID 71739652
(4S,5S)-5-[[(2S)-1-(decylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-oxo-1,3,2-dioxathiolane-4-carboxylic acid
CID 18651997
(3S)-2-N-[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]-3-N-[2-(4-hydroxyphenyl)ethyl]oxirane-2,3-dicarboxamide
CID 59763595
ethyl (2S)-3-[[1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 168985856
ethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 22820386
(2R,3R)-3-[[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 88678897
(2S)-2-[[4-[2-(diethylamino)ethylcarbamoyl]benzoyl]amino]-4-methylpentanoic acid
CID 11523815
(2S,3S)-3-[[(2S)-1-[4-(diaminomethylideneazaniumyl)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 164575936
2-iodoethyl (2S,3S)-3-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 15168143

Frequently Asked Questions

What is the IUPAC name of sodium;(2S,3S)-3-[[(2S)-1-[2-(diethylamino)ethylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid;hydride?
The IUPAC name of sodium;(2S,3S)-3-[[(2S)-1-[2-(diethylamino)ethylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid;hydride (CID 173427162) is sodium;(2S,3S)-3-[[(2S)-1-[2-(diethylamino)ethylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid;hydride.
What is the SMILES notation for sodium;(2S,3S)-3-[[(2S)-1-[2-(diethylamino)ethylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid;hydride?
The canonical SMILES for sodium;(2S,3S)-3-[[(2S)-1-[2-(diethylamino)ethylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid;hydride is CCN(CC)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)O.[H-].[Na+].
What is the InChIKey of sodium;(2S,3S)-3-[[(2S)-1-[2-(diethylamino)ethylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid;hydride?
The InChIKey is WMVUXSVBKYYJOK-DUXBUTLISA-N. The full InChI is InChI=1S/C16H29N3O5.Na.H/c1-5-19(6-2)8-7-17-14(20)11(9-10(3)4)18-15(21)12-13(24-12)16(22)23;;/h10-13H,5-9H2,1-4H3,(H,17,20)(H,18,21)(H,22,23);;/q;+1;-1/t11-,12-,13-;;/m0../s1.
What are the key properties of sodium;(2S,3S)-3-[[(2S)-1-[2-(diethylamino)ethylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid;hydride?
sodium;(2S,3S)-3-[[(2S)-1-[2-(diethylamino)ethylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid;hydride has a molecular weight of 367.42 g/mol, XLogP of -3.06, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(2S,3S)-3-[[(2S)-1-[2-(diethylamino)ethylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid;hydride is sourced from PubChem (CID 173427162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).