(2S)-2-[methyl(tridecanoyloxy)amino]butanedioic acid

C18H33NO6 — CID 151460285

IUPAC(2S)-2-[methyl(tridecanoyloxy)amino]butanedioic acid
SMILESCCCCCCCCCCCCC(=O)ON(C)[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C18H33NO6/c1-3-4-5-6-7-8-9-10-11-12-13-17(22)25-19(2)15(18(23)24)14-16(20)21/h15H,3-14H2,1-2H3,(H,20,21)(H,23,24)/t15-/m0/s1
InChIKeyPIHPJUVGRMLWPK-HNNXBMFYSA-N
MW359.46 g/mol
LogP3.62
Rot. Bonds16

About (2S)-2-[methyl(tridecanoyloxy)amino]butanedioic acid

(2S)-2-[methyl(tridecanoyloxy)amino]butanedioic acid (PubChem CID 151460285) has the molecular formula C18H33NO6 and a molecular weight of 359.46 g/mol. Its IUPAC name is (2S)-2-[methyl(tridecanoyloxy)amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[methyl(tridecanoyloxy)amino]butanedioic acid
PubChem CID151460285
Molecular FormulaC18H33NO6
Molecular Weight359.46 g/mol
Exact Mass359.23
IUPAC Name(2S)-2-[methyl(tridecanoyloxy)amino]butanedioic acid
SMILESCCCCCCCCCCCCC(=O)ON(C)[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C18H33NO6/c1-3-4-5-6-7-8-9-10-11-12-13-17(22)25-19(2)15(18(23)24)14-16(20)21/h15H,3-14H2,1-2H3,(H,20,21)(H,23,24)/t15-/m0/s1
InChIKeyPIHPJUVGRMLWPK-HNNXBMFYSA-N
XLogP3.62
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[tert-butyl(undecanoyloxy)amino]butanedioic acid
CID 150315840
(3S)-3-(dimethylamino)-4-octadecanoyloxy-4-oxobutanoic acid
CID 87686362
(2S)-2-[di(decanoyl)amino]butanedioic acid
CID 139936753
dimethylamino pentadecanoate
CID 57147620
3-octadecanoyloxypentanoic acid
CID 138205096
3-heptacosanoyloxypentanoic acid
CID 138218123
4-dodecanoyloxy-4-oxobutanoic acid
CID 18175857
[bis(1-hydroxyethyl)amino] dodecanoate
CID 57192551
3-pentadecanoyloxydodecanoic acid
CID 171117414
3-amino-4-decanoyloxy-4-oxobutanoic acid
CID 87121453
3-tetradecanoyloxydodecanoic acid
CID 171117412
3-dodecanoyloxyhexanoic acid
CID 171117373

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl(tridecanoyloxy)amino]butanedioic acid?
The IUPAC name of (2S)-2-[methyl(tridecanoyloxy)amino]butanedioic acid (CID 151460285) is (2S)-2-[methyl(tridecanoyloxy)amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[methyl(tridecanoyloxy)amino]butanedioic acid?
The canonical SMILES for (2S)-2-[methyl(tridecanoyloxy)amino]butanedioic acid is CCCCCCCCCCCCC(=O)ON(C)[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[methyl(tridecanoyloxy)amino]butanedioic acid?
The InChIKey is PIHPJUVGRMLWPK-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H33NO6/c1-3-4-5-6-7-8-9-10-11-12-13-17(22)25-19(2)15(18(23)24)14-16(20)21/h15H,3-14H2,1-2H3,(H,20,21)(H,23,24)/t15-/m0/s1.
What are the key properties of (2S)-2-[methyl(tridecanoyloxy)amino]butanedioic acid?
(2S)-2-[methyl(tridecanoyloxy)amino]butanedioic acid has a molecular weight of 359.46 g/mol, XLogP of 3.62, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl(tridecanoyloxy)amino]butanedioic acid is sourced from PubChem (CID 151460285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).