(2R)-2-amino-2-dodecanoylpentanedioic acid

C17H31NO5 — CID 140563960

IUPAC(2R)-2-amino-2-dodecanoylpentanedioic acid
SMILESCCCCCCCCCCCC(=O)[C@](N)(CCC(=O)O)C(=O)O
InChIInChI=1S/C17H31NO5/c1-2-3-4-5-6-7-8-9-10-11-14(19)17(18,16(22)23)13-12-15(20)21/h2-13,18H2,1H3,(H,20,21)(H,22,23)/t17-/m1/s1
InChIKeyIZUVQBZOERCBGH-QGZVFWFLSA-N
MW329.44 g/mol
LogP3.12
Rot. Bonds15

About (2R)-2-amino-2-dodecanoylpentanedioic acid

(2R)-2-amino-2-dodecanoylpentanedioic acid (PubChem CID 140563960) has the molecular formula C17H31NO5 and a molecular weight of 329.44 g/mol. Its IUPAC name is (2R)-2-amino-2-dodecanoylpentanedioic acid.

Molecular Properties

Compound Name(2R)-2-amino-2-dodecanoylpentanedioic acid
PubChem CID140563960
Molecular FormulaC17H31NO5
Molecular Weight329.44 g/mol
Exact Mass329.22
IUPAC Name(2R)-2-amino-2-dodecanoylpentanedioic acid
SMILESCCCCCCCCCCCC(=O)[C@](N)(CCC(=O)O)C(=O)O
InChIInChI=1S/C17H31NO5/c1-2-3-4-5-6-7-8-9-10-11-14(19)17(18,16(22)23)13-12-15(20)21/h2-13,18H2,1H3,(H,20,21)(H,22,23)/t17-/m1/s1
InChIKeyIZUVQBZOERCBGH-QGZVFWFLSA-N
XLogP3.12
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-amino-4-hexadecanoyl-5-oxoicosanoic acid
CID 175586203
2-amino-2-(3-amino-3-oxopropyl)-3-oxoicosanoic acid
CID 19421297
2-amino-2-(3-aminopropyl)-3-oxotetradecanoic acid
CID 174507484
2-amino-2-octanoylbutanedioic acid
CID 154684693
2-amino-2-(4-aminobutyl)-3-oxooctadecanoic acid
CID 22044528
4-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxohexadecanoic acid
CID 123622175
2-amino-2-[3-(ethylamino)-3-oxopropyl]-3-oxooctanoic acid
CID 151236930
(2S)-2-amino-2-(2-methylpropyl)-3-oxodecanoic acid
CID 140785640
4,4-diaminododecanoic acid
CID 175505088
3,3-diamino-4-oxononadecanoic acid
CID 118609165
(Z)-2-amino-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enoic acid
CID 162469658
11-amino-11-decanoylhenicosane-10,12-dione;hydrofluoride
CID 173393402

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-dodecanoylpentanedioic acid?
The IUPAC name of (2R)-2-amino-2-dodecanoylpentanedioic acid (CID 140563960) is (2R)-2-amino-2-dodecanoylpentanedioic acid.
What is the SMILES notation for (2R)-2-amino-2-dodecanoylpentanedioic acid?
The canonical SMILES for (2R)-2-amino-2-dodecanoylpentanedioic acid is CCCCCCCCCCCC(=O)[C@](N)(CCC(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-amino-2-dodecanoylpentanedioic acid?
The InChIKey is IZUVQBZOERCBGH-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H31NO5/c1-2-3-4-5-6-7-8-9-10-11-14(19)17(18,16(22)23)13-12-15(20)21/h2-13,18H2,1H3,(H,20,21)(H,22,23)/t17-/m1/s1.
What are the key properties of (2R)-2-amino-2-dodecanoylpentanedioic acid?
(2R)-2-amino-2-dodecanoylpentanedioic acid has a molecular weight of 329.44 g/mol, XLogP of 3.12, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-dodecanoylpentanedioic acid is sourced from PubChem (CID 140563960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).