(2S)-2-amino-3-tetradecanoylpentanedioic acid

C19H35NO5 — CID 166523783

IUPAC(2S)-2-amino-3-tetradecanoylpentanedioic acid
SMILESCCCCCCCCCCCCCC(=O)C(CC(=O)O)[C@H](N)C(=O)O
InChIInChI=1S/C19H35NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(21)15(14-17(22)23)18(20)19(24)25/h15,18H,2-14,20H2,1H3,(H,22,23)(H,24,25)/t15?,18-/m0/s1
InChIKeyFBYMZZYUANYJAG-PKHIMPSTSA-N
MW357.49 g/mol
LogP3.76
Rot. Bonds17

About (2S)-2-amino-3-tetradecanoylpentanedioic acid

(2S)-2-amino-3-tetradecanoylpentanedioic acid (PubChem CID 166523783) has the molecular formula C19H35NO5 and a molecular weight of 357.49 g/mol. Its IUPAC name is (2S)-2-amino-3-tetradecanoylpentanedioic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-tetradecanoylpentanedioic acid
PubChem CID166523783
Molecular FormulaC19H35NO5
Molecular Weight357.49 g/mol
Exact Mass357.25
IUPAC Name(2S)-2-amino-3-tetradecanoylpentanedioic acid
SMILESCCCCCCCCCCCCCC(=O)C(CC(=O)O)[C@H](N)C(=O)O
InChIInChI=1S/C19H35NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(21)15(14-17(22)23)18(20)19(24)25/h15,18H,2-14,20H2,1H3,(H,22,23)(H,24,25)/t15?,18-/m0/s1
InChIKeyFBYMZZYUANYJAG-PKHIMPSTSA-N
XLogP3.76
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-oxo-3-tetradecanoyloctadecanamide
CID 175156967
(2S)-2-aminobutanedioic acid;dodecanoic acid
CID 131742199
3-methyl-4-oxopentadecanoic acid
CID 58687449
(2S,3R)-2-amino-3-hydroxy-5-oxooctadecanoic acid
CID 174767583
1,2-diamino-3-(hydroxymethyl)henicosan-4-one
CID 121302479
(2S)-2-aminopropanoic acid;decanoic acid
CID 89052337
2-amino-3-methyldodecan-4-one
CID 116612115
4-oxo-3-undecylheptadecanoic acid
CID 54465348
(2S)-2,5-diamino-6-oxohenicosanoic acid
CID 22792812
15-amino-16-methyltriacontane-14,17-dione
CID 175604628
3-ethoxycarbonyl-4-oxononanoic acid
CID 13235600
octanoic acid;rhodium(3+)
CID 57349770

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-tetradecanoylpentanedioic acid?
The IUPAC name of (2S)-2-amino-3-tetradecanoylpentanedioic acid (CID 166523783) is (2S)-2-amino-3-tetradecanoylpentanedioic acid.
What is the SMILES notation for (2S)-2-amino-3-tetradecanoylpentanedioic acid?
The canonical SMILES for (2S)-2-amino-3-tetradecanoylpentanedioic acid is CCCCCCCCCCCCCC(=O)C(CC(=O)O)[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-tetradecanoylpentanedioic acid?
The InChIKey is FBYMZZYUANYJAG-PKHIMPSTSA-N. The full InChI is InChI=1S/C19H35NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(21)15(14-17(22)23)18(20)19(24)25/h15,18H,2-14,20H2,1H3,(H,22,23)(H,24,25)/t15?,18-/m0/s1.
What are the key properties of (2S)-2-amino-3-tetradecanoylpentanedioic acid?
(2S)-2-amino-3-tetradecanoylpentanedioic acid has a molecular weight of 357.49 g/mol, XLogP of 3.76, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-tetradecanoylpentanedioic acid is sourced from PubChem (CID 166523783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).