(2R)-2-[[14-[[(1R)-1-carboxyethyl]amino]-14-oxotetradecanoyl]amino]propanoic acid

C20H36N2O6 — CID 100962387

IUPAC(2R)-2-[[14-[[(1R)-1-carboxyethyl]amino]-14-oxotetradecanoyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)CCCCCCCCCCCCC(=O)N[C@H](C)C(=O)O)C(=O)O
InChIInChI=1S/C20H36N2O6/c1-15(19(25)26)21-17(23)13-11-9-7-5-3-4-6-8-10-12-14-18(24)22-16(2)20(27)28/h15-16H,3-14H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)(H,27,28)/t15-,16-/m1/s1
InChIKeyRHNUBACFWBSDMO-HZPDHXFCSA-N
MW400.52 g/mol
LogP2.85
Rot. Bonds17

About (2R)-2-[[14-[[(1R)-1-carboxyethyl]amino]-14-oxotetradecanoyl]amino]propanoic acid

(2R)-2-[[14-[[(1R)-1-carboxyethyl]amino]-14-oxotetradecanoyl]amino]propanoic acid (PubChem CID 100962387) has the molecular formula C20H36N2O6 and a molecular weight of 400.52 g/mol. Its IUPAC name is (2R)-2-[[14-[[(1R)-1-carboxyethyl]amino]-14-oxotetradecanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[14-[[(1R)-1-carboxyethyl]amino]-14-oxotetradecanoyl]amino]propanoic acid
PubChem CID100962387
Molecular FormulaC20H36N2O6
Molecular Weight400.52 g/mol
Exact Mass400.26
IUPAC Name(2R)-2-[[14-[[(1R)-1-carboxyethyl]amino]-14-oxotetradecanoyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)CCCCCCCCCCCCC(=O)N[C@H](C)C(=O)O)C(=O)O
InChIInChI=1S/C20H36N2O6/c1-15(19(25)26)21-17(23)13-11-9-7-5-3-4-6-8-10-12-14-18(24)22-16(2)20(27)28/h15-16H,3-14H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)(H,27,28)/t15-,16-/m1/s1
InChIKeyRHNUBACFWBSDMO-HZPDHXFCSA-N
XLogP2.85
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-2-[[14-[[(1R)-1-carboxyethyl]amino]-14-oxotetradecanoyl]amino]propanoic acid with MolForge

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Related Compounds

(2R)-2-[[22-[[(1R)-1-carboxyethyl]amino]-22-oxodocosanoyl]amino]propanoic acid
CID 100962390
(2S)-2-(heptanoylamino)propanoic acid
CID 59127847
2-(hexanoylamino)propanoic acid
CID 2828500
5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 20586207
5-[[(1R)-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 143725442
(2S)-2-(4-chlorobutanoylamino)propanoic acid
CID 18600219
(2R)-2-[[(2R)-2-(8-aminooctanoylamino)propanoyl]amino]propanoic acid
CID 101100546
(2S)-2-(3-hydroxypropanoylamino)propanoic acid
CID 126726083
[4-(1-carboxyethylamino)-4-oxobutyl]-trimethylazanium
CID 102170838
2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(tetradecanoylamino)propanoic acid
CID 86588604
N,N'-di(propan-2-yl)decanediamide
CID 58997511
2-aminopropanoic acid;2-(hexadecanoylamino)propanoic acid;hexadecanoyl chloride;methane
CID 159645214

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[14-[[(1R)-1-carboxyethyl]amino]-14-oxotetradecanoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[14-[[(1R)-1-carboxyethyl]amino]-14-oxotetradecanoyl]amino]propanoic acid (CID 100962387) is (2R)-2-[[14-[[(1R)-1-carboxyethyl]amino]-14-oxotetradecanoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[14-[[(1R)-1-carboxyethyl]amino]-14-oxotetradecanoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[14-[[(1R)-1-carboxyethyl]amino]-14-oxotetradecanoyl]amino]propanoic acid is C[C@@H](NC(=O)CCCCCCCCCCCCC(=O)N[C@H](C)C(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[[14-[[(1R)-1-carboxyethyl]amino]-14-oxotetradecanoyl]amino]propanoic acid?
The InChIKey is RHNUBACFWBSDMO-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H36N2O6/c1-15(19(25)26)21-17(23)13-11-9-7-5-3-4-6-8-10-12-14-18(24)22-16(2)20(27)28/h15-16H,3-14H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)(H,27,28)/t15-,16-/m1/s1.
What are the key properties of (2R)-2-[[14-[[(1R)-1-carboxyethyl]amino]-14-oxotetradecanoyl]amino]propanoic acid?
(2R)-2-[[14-[[(1R)-1-carboxyethyl]amino]-14-oxotetradecanoyl]amino]propanoic acid has a molecular weight of 400.52 g/mol, XLogP of 2.85, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[14-[[(1R)-1-carboxyethyl]amino]-14-oxotetradecanoyl]amino]propanoic acid is sourced from PubChem (CID 100962387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).