(2S)-2-[tert-butyl(undecanoyloxy)amino]butanedioic acid

C19H35NO6 — CID 150315840

IUPAC(2S)-2-[tert-butyl(undecanoyloxy)amino]butanedioic acid
SMILESCCCCCCCCCCC(=O)ON([C@@H](CC(=O)O)C(=O)O)C(C)(C)C
InChIInChI=1S/C19H35NO6/c1-5-6-7-8-9-10-11-12-13-17(23)26-20(19(2,3)4)15(18(24)25)14-16(21)22/h15H,5-14H2,1-4H3,(H,21,22)(H,24,25)/t15-/m0/s1
InChIKeyGMOYOQLFRWHGGV-HNNXBMFYSA-N
MW373.49 g/mol
LogP4.00
Rot. Bonds14

About (2S)-2-[tert-butyl(undecanoyloxy)amino]butanedioic acid

(2S)-2-[tert-butyl(undecanoyloxy)amino]butanedioic acid (PubChem CID 150315840) has the molecular formula C19H35NO6 and a molecular weight of 373.49 g/mol. Its IUPAC name is (2S)-2-[tert-butyl(undecanoyloxy)amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[tert-butyl(undecanoyloxy)amino]butanedioic acid
PubChem CID150315840
Molecular FormulaC19H35NO6
Molecular Weight373.49 g/mol
Exact Mass373.25
IUPAC Name(2S)-2-[tert-butyl(undecanoyloxy)amino]butanedioic acid
SMILESCCCCCCCCCCC(=O)ON([C@@H](CC(=O)O)C(=O)O)C(C)(C)C
InChIInChI=1S/C19H35NO6/c1-5-6-7-8-9-10-11-12-13-17(23)26-20(19(2,3)4)15(18(24)25)14-16(21)22/h15H,5-14H2,1-4H3,(H,21,22)(H,24,25)/t15-/m0/s1
InChIKeyGMOYOQLFRWHGGV-HNNXBMFYSA-N
XLogP4.00
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 54.00
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-[methyl(tridecanoyloxy)amino]butanedioic acid
CID 151460285
(2S)-2-[di(decanoyl)amino]butanedioic acid
CID 139936753
(3S)-3-(dimethylamino)-4-octadecanoyloxy-4-oxobutanoic acid
CID 87686362
butyl(dodecanoyloxy)carbamic acid
CID 54414484
dimethylamino pentadecanoate
CID 57147620
3-octadecanoyloxypentanoic acid
CID 138205096
3-heptacosanoyloxypentanoic acid
CID 138218123
[bis(1-hydroxyethyl)amino] dodecanoate
CID 57192551
3-pentadecanoyloxydodecanoic acid
CID 171117414
3-dodecanoyloxyhexanoic acid
CID 171117373
3-tetradecanoyloxydodecanoic acid
CID 171117412
3-amino-4-decanoyloxy-4-oxobutanoic acid
CID 87121453

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[tert-butyl(undecanoyloxy)amino]butanedioic acid?
The IUPAC name of (2S)-2-[tert-butyl(undecanoyloxy)amino]butanedioic acid (CID 150315840) is (2S)-2-[tert-butyl(undecanoyloxy)amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[tert-butyl(undecanoyloxy)amino]butanedioic acid?
The canonical SMILES for (2S)-2-[tert-butyl(undecanoyloxy)amino]butanedioic acid is CCCCCCCCCCC(=O)ON([C@@H](CC(=O)O)C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-2-[tert-butyl(undecanoyloxy)amino]butanedioic acid?
The InChIKey is GMOYOQLFRWHGGV-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H35NO6/c1-5-6-7-8-9-10-11-12-13-17(23)26-20(19(2,3)4)15(18(24)25)14-16(21)22/h15H,5-14H2,1-4H3,(H,21,22)(H,24,25)/t15-/m0/s1.
What are the key properties of (2S)-2-[tert-butyl(undecanoyloxy)amino]butanedioic acid?
(2S)-2-[tert-butyl(undecanoyloxy)amino]butanedioic acid has a molecular weight of 373.49 g/mol, XLogP of 4.00, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[tert-butyl(undecanoyloxy)amino]butanedioic acid is sourced from PubChem (CID 150315840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).