(2R)-2-[2-(chloroamino)ethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;(2R)-2-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C20H33ClN2O8 — CID 160592872

IUPAC(2R)-2-[2-(chloroamino)ethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;(2R)-2-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)CC(CCNCl)C(=O)O.CC(C)(C)OC(=O)C[C@@H](CC#N)C(=O)O
InChIInChI=1S/C10H18ClNO4.C10H15NO4/c1-10(2,3)16-8(13)6-7(9(14)15)4-5-12-11;1-10(2,3)15-8(12)6-7(4-5-11)9(13)14/h7,12H,4-6H2,1-3H3,(H,14,15);7H,4,6H2,1-3H3,(H,13,14)/t;7-/m.1/s1
InChIKeyRDGHYBSFDYWSHM-HMZWWLAASA-N
MW464.94 g/mol
LogP2.89
Rot. Bonds10

About (2R)-2-[2-(chloroamino)ethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;(2R)-2-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

(2R)-2-[2-(chloroamino)ethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;(2R)-2-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 160592872) has the molecular formula C20H33ClN2O8 and a molecular weight of 464.94 g/mol. Its IUPAC name is (2R)-2-[2-(chloroamino)ethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;(2R)-2-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-(chloroamino)ethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;(2R)-2-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID160592872
Molecular FormulaC20H33ClN2O8
Molecular Weight464.94 g/mol
Exact Mass464.19
IUPAC Name(2R)-2-[2-(chloroamino)ethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;(2R)-2-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)CC(CCNCl)C(=O)O.CC(C)(C)OC(=O)C[C@@H](CC#N)C(=O)O
InChIInChI=1S/C10H18ClNO4.C10H15NO4/c1-10(2,3)16-8(13)6-7(9(14)15)4-5-12-11;1-10(2,3)15-8(12)6-7(4-5-11)9(13)14/h7,12H,4-6H2,1-3H3,(H,14,15);7H,4,6H2,1-3H3,(H,13,14)/t;7-/m.1/s1
InChIKeyRDGHYBSFDYWSHM-HMZWWLAASA-N
XLogP2.89
TPSA163.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.94
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R)-2-[2-(chloroamino)ethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;(2R)-2-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 12602165
2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]dodecanoic acid
CID 174448330
(2R)-5-[(N'-methylcarbamimidoyl)amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
CID 58351884
2-(2-ethoxy-2-oxoethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 87734415
tert-butyl (5R)-6-cyano-3,5-dihydroxyhexanoate
CID 140800890
(2S)-2-(acetamidomethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 58301655
tert-butyl (3R)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 124559969
tert-butyl N-(1-chloro-2-cyanoethyl)carbamate
CID 176891627
tert-butyl (3S)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86688754
(2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexanoic acid
CID 54311211
4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid
CID 174463288
(2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]heptanoic acid
CID 21031299

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(chloroamino)ethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;(2R)-2-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of (2R)-2-[2-(chloroamino)ethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;(2R)-2-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 160592872) is (2R)-2-[2-(chloroamino)ethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;(2R)-2-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2-[2-(chloroamino)ethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;(2R)-2-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (2R)-2-[2-(chloroamino)ethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;(2R)-2-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is CC(C)(C)OC(=O)CC(CCNCl)C(=O)O.CC(C)(C)OC(=O)C[C@@H](CC#N)C(=O)O.
What is the InChIKey of (2R)-2-[2-(chloroamino)ethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;(2R)-2-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is RDGHYBSFDYWSHM-HMZWWLAASA-N. The full InChI is InChI=1S/C10H18ClNO4.C10H15NO4/c1-10(2,3)16-8(13)6-7(9(14)15)4-5-12-11;1-10(2,3)15-8(12)6-7(4-5-11)9(13)14/h7,12H,4-6H2,1-3H3,(H,14,15);7H,4,6H2,1-3H3,(H,13,14)/t;7-/m.1/s1.
What are the key properties of (2R)-2-[2-(chloroamino)ethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;(2R)-2-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
(2R)-2-[2-(chloroamino)ethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;(2R)-2-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 464.94 g/mol, XLogP of 2.89, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(chloroamino)ethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;(2R)-2-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 160592872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).