(2S)-2-(3-decoxypropanoylamino)propanoic acid

C16H31NO4 — CID 57083473

IUPAC(2S)-2-(3-decoxypropanoylamino)propanoic acid
SMILESCCCCCCCCCCOCCC(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C16H31NO4/c1-3-4-5-6-7-8-9-10-12-21-13-11-15(18)17-14(2)16(19)20/h14H,3-13H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1
InChIKeyIPGXSZTXAHDWOQ-AWEZNQCLSA-N
MW301.43 g/mol
LogP3.12
Rot. Bonds14

About (2S)-2-(3-decoxypropanoylamino)propanoic acid

(2S)-2-(3-decoxypropanoylamino)propanoic acid (PubChem CID 57083473) has the molecular formula C16H31NO4 and a molecular weight of 301.43 g/mol. Its IUPAC name is (2S)-2-(3-decoxypropanoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-decoxypropanoylamino)propanoic acid
PubChem CID57083473
Molecular FormulaC16H31NO4
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Name(2S)-2-(3-decoxypropanoylamino)propanoic acid
SMILESCCCCCCCCCCOCCC(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C16H31NO4/c1-3-4-5-6-7-8-9-10-12-21-13-11-15(18)17-14(2)16(19)20/h14H,3-13H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1
InChIKeyIPGXSZTXAHDWOQ-AWEZNQCLSA-N
XLogP3.12
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(heptanoylamino)propanoic acid
CID 59127847
2-(hexanoylamino)propanoic acid
CID 2828500
(2S)-2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]propanoic acid
CID 156877122
3-(2-butoxyethoxy)-N-propan-2-ylpropanamide
CID 154677786
(2S)-2-(hexoxycarbonylamino)propanoic acid
CID 139881168
(2R)-2-[[14-[[(1R)-1-carboxyethyl]amino]-14-oxotetradecanoyl]amino]propanoic acid
CID 100962387
(2R)-2-[[22-[[(1R)-1-carboxyethyl]amino]-22-oxodocosanoyl]amino]propanoic acid
CID 100962390
(2S)-2-[3-(cyclopropylmethoxy)propanoylamino]propanoic acid
CID 119943235
N-ethyl-3-octadecoxypropanamide
CID 169179965
2-[3-(2,2-difluoroethoxy)propanoylamino]propanoic acid
CID 103205780
hexyl 2-(pentanoylamino)propanoate
CID 6420522
2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(tetradecanoylamino)propanoic acid
CID 86588604

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-decoxypropanoylamino)propanoic acid?
The IUPAC name of (2S)-2-(3-decoxypropanoylamino)propanoic acid (CID 57083473) is (2S)-2-(3-decoxypropanoylamino)propanoic acid.
What is the SMILES notation for (2S)-2-(3-decoxypropanoylamino)propanoic acid?
The canonical SMILES for (2S)-2-(3-decoxypropanoylamino)propanoic acid is CCCCCCCCCCOCCC(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-(3-decoxypropanoylamino)propanoic acid?
The InChIKey is IPGXSZTXAHDWOQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H31NO4/c1-3-4-5-6-7-8-9-10-12-21-13-11-15(18)17-14(2)16(19)20/h14H,3-13H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1.
What are the key properties of (2S)-2-(3-decoxypropanoylamino)propanoic acid?
(2S)-2-(3-decoxypropanoylamino)propanoic acid has a molecular weight of 301.43 g/mol, XLogP of 3.12, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-decoxypropanoylamino)propanoic acid is sourced from PubChem (CID 57083473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).