(1-hydroxy-3-propanoyloxypropan-2-yl) 3-(3-oxopropylamino)propanoate

C12H21NO6 — CID 168884911

IUPAC(1-hydroxy-3-propanoyloxypropan-2-yl) 3-(3-oxopropylamino)propanoate
SMILESCCC(=O)OCC(CO)OC(=O)CCNCCC=O
InChIInChI=1S/C12H21NO6/c1-2-11(16)18-9-10(8-15)19-12(17)4-6-13-5-3-7-14/h7,10,13,15H,2-6,8-9H2,1H3
InChIKeyNMLHIKDAHMLLSA-UHFFFAOYSA-N
MW275.30 g/mol
LogP-0.59
Rot. Bonds11

About (1-hydroxy-3-propanoyloxypropan-2-yl) 3-(3-oxopropylamino)propanoate

(1-hydroxy-3-propanoyloxypropan-2-yl) 3-(3-oxopropylamino)propanoate (PubChem CID 168884911) has the molecular formula C12H21NO6 and a molecular weight of 275.30 g/mol. Its IUPAC name is (1-hydroxy-3-propanoyloxypropan-2-yl) 3-(3-oxopropylamino)propanoate.

Molecular Properties

Compound Name(1-hydroxy-3-propanoyloxypropan-2-yl) 3-(3-oxopropylamino)propanoate
PubChem CID168884911
Molecular FormulaC12H21NO6
Molecular Weight275.30 g/mol
Exact Mass275.14
IUPAC Name(1-hydroxy-3-propanoyloxypropan-2-yl) 3-(3-oxopropylamino)propanoate
SMILESCCC(=O)OCC(CO)OC(=O)CCNCCC=O
InChIInChI=1S/C12H21NO6/c1-2-11(16)18-9-10(8-15)19-12(17)4-6-13-5-3-7-14/h7,10,13,15H,2-6,8-9H2,1H3
InChIKeyNMLHIKDAHMLLSA-UHFFFAOYSA-N
XLogP-0.59
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1-hydroxy-3-propanoyloxypropan-2-yl) 3-(3-oxopropylamino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-hydroxy-3-propanoyloxypropan-2-yl) tricosanoate
CID 138233265
(1-hydroxy-3-propanoyloxypropan-2-yl) heptanoate
CID 138240695
[3-hydroxy-2-(9-oxononanoyloxy)propyl] heptadecanoate
CID 88898817
(1-hydroxy-3-propanoyloxypropan-2-yl) (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
CID 138176676
(1-hydroxy-3-propanoyloxypropan-2-yl) (13Z,16Z)-docosa-13,16-dienoate
CID 138296601
(1-hydroxy-3-propanoyloxypropan-2-yl) (15Z,18Z)-hexacosa-15,18-dienoate
CID 138180264
[3-hydroxy-2-[4-(4-oxobutylamino)butanoyloxy]propyl] 4-cyclohexylbutanoate
CID 168884963
[3-hydroxy-2-(4-oxopentanoyloxy)propyl] 4-oxopentanoate
CID 87103100
[(2S)-1-docosanoyloxy-3-hydroxypropan-2-yl] tetracosanoate
CID 53478380
(1-hydroxy-3-nonanoyloxypropan-2-yl) hexadecanoate
CID 138139265
[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] tricosanoate
CID 134782423
[(2S)-1-heptanoyloxy-3-hydroxypropan-2-yl] undecanoate
CID 154815628

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-3-propanoyloxypropan-2-yl) 3-(3-oxopropylamino)propanoate?
The IUPAC name of (1-hydroxy-3-propanoyloxypropan-2-yl) 3-(3-oxopropylamino)propanoate (CID 168884911) is (1-hydroxy-3-propanoyloxypropan-2-yl) 3-(3-oxopropylamino)propanoate.
What is the SMILES notation for (1-hydroxy-3-propanoyloxypropan-2-yl) 3-(3-oxopropylamino)propanoate?
The canonical SMILES for (1-hydroxy-3-propanoyloxypropan-2-yl) 3-(3-oxopropylamino)propanoate is CCC(=O)OCC(CO)OC(=O)CCNCCC=O.
What is the InChIKey of (1-hydroxy-3-propanoyloxypropan-2-yl) 3-(3-oxopropylamino)propanoate?
The InChIKey is NMLHIKDAHMLLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO6/c1-2-11(16)18-9-10(8-15)19-12(17)4-6-13-5-3-7-14/h7,10,13,15H,2-6,8-9H2,1H3.
What are the key properties of (1-hydroxy-3-propanoyloxypropan-2-yl) 3-(3-oxopropylamino)propanoate?
(1-hydroxy-3-propanoyloxypropan-2-yl) 3-(3-oxopropylamino)propanoate has a molecular weight of 275.30 g/mol, XLogP of -0.59, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-3-propanoyloxypropan-2-yl) 3-(3-oxopropylamino)propanoate is sourced from PubChem (CID 168884911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).