ethyl (2S)-2-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoate

C19H35N3O6 — CID 5487313

IUPACethyl (2S)-2-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIInChI=1S/C19H35N3O6/c1-7-28-19(26)13(6)20-18(25)15(9-12(4)5)21-17(24)14(8-11(2)3)10-16(23)22-27/h11-15,27H,7-10H2,1-6H3,(H,20,25)(H,21,24)(H,22,23)/t13-,14+,15-/m0/s1
InChIKeyXKRONJXEXGFBRZ-ZNMIVQPWSA-N
MW401.50 g/mol
LogP1.14
Rot. Bonds12

About ethyl (2S)-2-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoate

ethyl (2S)-2-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoate (PubChem CID 5487313) has the molecular formula C19H35N3O6 and a molecular weight of 401.50 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoate
PubChem CID5487313
Molecular FormulaC19H35N3O6
Molecular Weight401.50 g/mol
Exact Mass401.25
IUPAC Nameethyl (2S)-2-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIInChI=1S/C19H35N3O6/c1-7-28-19(26)13(6)20-18(25)15(9-12(4)5)21-17(24)14(8-11(2)3)10-16(23)22-27/h11-15,27H,7-10H2,1-6H3,(H,20,25)(H,21,24)(H,22,23)/t13-,14+,15-/m0/s1
InChIKeyXKRONJXEXGFBRZ-ZNMIVQPWSA-N
XLogP1.14
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (2S)-2-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

{(S)-3-[(R)-2-((R)-1-Hydroxycarbamoyl-ethyl)-decanoylamino]-2-oxo-azepan-1-yl}-acetic acid methyl ester
CID 44305670
ethyl N-[(4-methylcyclohexyl)carbonyl]isoleucylglycinate
CID 3245408
[(S)-3-((R)-2-Hydroxycarbamoylmethyl-decanoylamino)-2-oxo-azepan-1-yl]-acetic acid methyl ester
CID 9845430
(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-morpholin-4-ylbutanediamide
CID 10621015
N-[(R)-3-Hydroxycarbamoyl-2-pentylpropanoyl]-L-alanine methyl ester
CID 24939290
[(S)-3-((2R,3R)-3-Hydroxycarbamoyl-2-isobutyl-hexanoylamino)-2-oxo-azepan-1-yl]-acetic acid methyl ester
CID 44305408
{(S)-3-[(R)-2-((R)-1-Hydroxycarbamoyl-ethyl)-4-methyl-pentanoylamino]-2-oxo-azepan-1-yl}-acetic acid methyl ester
CID 44305414
(2R)-N'-hydroxy-N-[(3S)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-2-octylbutanediamide
CID 44305656
[(S)-3-((R)-2-Hydroxycarbamoylmethyl-heptanoylamino)-2-oxo-azepan-1-yl]-acetic acid methyl ester
CID 44305722
[(S)-3-((R)-2-Hydroxycarbamoylmethyl-4-methyl-pentanoylamino)-2-oxo-azepan-1-yl]-acetic acid methyl ester
CID 44305732
(2R,3R)-N-hydroxy-N'-[(3S)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide
CID 44305750
(2R)-N'-hydroxy-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]pentan-2-yl]-2-(2-methylpropyl)butanediamide
CID 44348963

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoate (CID 5487313) is ethyl (2S)-2-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoate is CCOC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)NO)CC(C)C.
What is the InChIKey of ethyl (2S)-2-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoate?
The InChIKey is XKRONJXEXGFBRZ-ZNMIVQPWSA-N. The full InChI is InChI=1S/C19H35N3O6/c1-7-28-19(26)13(6)20-18(25)15(9-12(4)5)21-17(24)14(8-11(2)3)10-16(23)22-27/h11-15,27H,7-10H2,1-6H3,(H,20,25)(H,21,24)(H,22,23)/t13-,14+,15-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoate?
ethyl (2S)-2-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoate has a molecular weight of 401.50 g/mol, XLogP of 1.14, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoate is sourced from PubChem (CID 5487313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).