4-[(3-acetyloxy-2-hydroxypropyl)-(2-chloroethyl)amino]-4-oxobutanoic acid

C11H18ClNO6 — CID 171508478

IUPAC4-[(3-acetyloxy-2-hydroxypropyl)-(2-chloroethyl)amino]-4-oxobutanoic acid
SMILESCC(=O)OCC(O)CN(CCCl)C(=O)CCC(=O)O
InChIInChI=1S/C11H18ClNO6/c1-8(14)19-7-9(15)6-13(5-4-12)10(16)2-3-11(17)18/h9,15H,2-7H2,1H3,(H,17,18)
InChIKeySXRJSNBDEUHDRA-UHFFFAOYSA-N
MW295.72 g/mol
LogP-0.16
Rot. Bonds9

About 4-[(3-acetyloxy-2-hydroxypropyl)-(2-chloroethyl)amino]-4-oxobutanoic acid

4-[(3-acetyloxy-2-hydroxypropyl)-(2-chloroethyl)amino]-4-oxobutanoic acid (PubChem CID 171508478) has the molecular formula C11H18ClNO6 and a molecular weight of 295.72 g/mol. Its IUPAC name is 4-[(3-acetyloxy-2-hydroxypropyl)-(2-chloroethyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3-acetyloxy-2-hydroxypropyl)-(2-chloroethyl)amino]-4-oxobutanoic acid
PubChem CID171508478
Molecular FormulaC11H18ClNO6
Molecular Weight295.72 g/mol
Exact Mass295.08
IUPAC Name4-[(3-acetyloxy-2-hydroxypropyl)-(2-chloroethyl)amino]-4-oxobutanoic acid
SMILESCC(=O)OCC(O)CN(CCCl)C(=O)CCC(=O)O
InChIInChI=1S/C11H18ClNO6/c1-8(14)19-7-9(15)6-13(5-4-12)10(16)2-3-11(17)18/h9,15H,2-7H2,1H3,(H,17,18)
InChIKeySXRJSNBDEUHDRA-UHFFFAOYSA-N
XLogP-0.16
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.72
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

copper;2,3-dihydroxypropyl acetate
CID 175414462
N-(2-chloroethyl)-N-(2-chloropropyl)acetamide
CID 82076228
(3-acetyloxy-2-hydroxypropyl) 4-[2-hydroxyethyl(methyl)amino]-4-oxobutanoate
CID 158646563
(3-fluoro-2-hydroxypropyl) acetate
CID 130125053
N-(2-chloroethyl)-N-(2,2-difluoroethyl)octanamide
CID 107490939
(5S)-6-acetyloxy-5-hydroxy-3-oxohexanoic acid
CID 150789259
acetic acid;chloroform;ethyl acetate;methanol
CID 21192387
(5-acetyloxy-4-hydroxypentyl) acetate
CID 74929582
4-(2-hydroxypentoxy)-4-oxobutanoic acid
CID 89428794
(2S)-2-aminopentanedioic acid;ethyl acetate
CID 159299141
(3-acetyloxy-2-hydroxypropyl) acetate;1,3-bis(dimethylamino)propan-2-ol;butan-2-ol;1,3-dimethoxypropan-2-ol;[3-(dimethylamino)-2-hydroxypropyl] acetate;1-(dimethylamino)-3-methoxypropan-2-ol;(2-hydroxy-3-methoxypropyl) acetate
CID 161063613
(dichloromethane);ethyl acetate
CID 173005314

Frequently Asked Questions

What is the IUPAC name of 4-[(3-acetyloxy-2-hydroxypropyl)-(2-chloroethyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[(3-acetyloxy-2-hydroxypropyl)-(2-chloroethyl)amino]-4-oxobutanoic acid (CID 171508478) is 4-[(3-acetyloxy-2-hydroxypropyl)-(2-chloroethyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3-acetyloxy-2-hydroxypropyl)-(2-chloroethyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3-acetyloxy-2-hydroxypropyl)-(2-chloroethyl)amino]-4-oxobutanoic acid is CC(=O)OCC(O)CN(CCCl)C(=O)CCC(=O)O.
What is the InChIKey of 4-[(3-acetyloxy-2-hydroxypropyl)-(2-chloroethyl)amino]-4-oxobutanoic acid?
The InChIKey is SXRJSNBDEUHDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClNO6/c1-8(14)19-7-9(15)6-13(5-4-12)10(16)2-3-11(17)18/h9,15H,2-7H2,1H3,(H,17,18).
What are the key properties of 4-[(3-acetyloxy-2-hydroxypropyl)-(2-chloroethyl)amino]-4-oxobutanoic acid?
4-[(3-acetyloxy-2-hydroxypropyl)-(2-chloroethyl)amino]-4-oxobutanoic acid has a molecular weight of 295.72 g/mol, XLogP of -0.16, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-acetyloxy-2-hydroxypropyl)-(2-chloroethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 171508478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).