(2S)-2,4-diamino-4-oxobutanoic acid;12-methyltridecanoic acid

C18H36N2O5 — CID 87770327

IUPAC(2S)-2,4-diamino-4-oxobutanoic acid;12-methyltridecanoic acid
SMILESCC(C)CCCCCCCCCCC(=O)O.NC(=O)C[C@H](N)C(=O)O
InChIInChI=1S/C14H28O2.C4H8N2O3/c1-13(2)11-9-7-5-3-4-6-8-10-12-14(15)16;5-2(4(8)9)1-3(6)7/h13H,3-12H2,1-2H3,(H,15,16);2H,1,5H2,(H2,6,7)(H,8,9)/t;2-/m.0/s1
InChIKeyOCCQCEQSQQBEGK-WNQIDUERSA-N
MW360.50 g/mol
LogP2.90
Rot. Bonds14

About (2S)-2,4-diamino-4-oxobutanoic acid;12-methyltridecanoic acid

(2S)-2,4-diamino-4-oxobutanoic acid;12-methyltridecanoic acid (PubChem CID 87770327) has the molecular formula C18H36N2O5 and a molecular weight of 360.50 g/mol. Its IUPAC name is (2S)-2,4-diamino-4-oxobutanoic acid;12-methyltridecanoic acid.

Molecular Properties

Compound Name(2S)-2,4-diamino-4-oxobutanoic acid;12-methyltridecanoic acid
PubChem CID87770327
Molecular FormulaC18H36N2O5
Molecular Weight360.50 g/mol
Exact Mass360.26
IUPAC Name(2S)-2,4-diamino-4-oxobutanoic acid;12-methyltridecanoic acid
SMILESCC(C)CCCCCCCCCCC(=O)O.NC(=O)C[C@H](N)C(=O)O
InChIInChI=1S/C14H28O2.C4H8N2O3/c1-13(2)11-9-7-5-3-4-6-8-10-12-14(15)16;5-2(4(8)9)1-3(6)7/h13H,3-12H2,1-2H3,(H,15,16);2H,1,5H2,(H2,6,7)(H,8,9)/t;2-/m.0/s1
InChIKeyOCCQCEQSQQBEGK-WNQIDUERSA-N
XLogP2.90
TPSA143.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

decanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid
CID 86612385
16-methylheptadecanoic acid
CID 87200881
copper;6-methylheptanoic acid;7-methyloctanoic acid
CID 170842842
8-methylnonanoic acid;zinc
CID 175431403
azane;16-methylheptadecanoic acid
CID 161380406
iron;6-methylheptanoic acid;7-methyloctanoic acid
CID 56844011
(2S)-2-aminobutanedioic acid;2-aminooctanedioic acid
CID 161168741
(2S)-2-aminopentanedioic acid;bis((2S)-2,4-diamino-4-oxobutanoic acid)
CID 87695022
2-amino-21-methyldocosanoic acid
CID 10926747
λ2-plumbane;6-methylheptanoic acid
CID 175289081
6-methylheptanoic acid;vanadium
CID 174623955
gadolinium;tris(6-methylheptanoic acid)
CID 176895771

Frequently Asked Questions

What is the IUPAC name of (2S)-2,4-diamino-4-oxobutanoic acid;12-methyltridecanoic acid?
The IUPAC name of (2S)-2,4-diamino-4-oxobutanoic acid;12-methyltridecanoic acid (CID 87770327) is (2S)-2,4-diamino-4-oxobutanoic acid;12-methyltridecanoic acid.
What is the SMILES notation for (2S)-2,4-diamino-4-oxobutanoic acid;12-methyltridecanoic acid?
The canonical SMILES for (2S)-2,4-diamino-4-oxobutanoic acid;12-methyltridecanoic acid is CC(C)CCCCCCCCCCC(=O)O.NC(=O)C[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2,4-diamino-4-oxobutanoic acid;12-methyltridecanoic acid?
The InChIKey is OCCQCEQSQQBEGK-WNQIDUERSA-N. The full InChI is InChI=1S/C14H28O2.C4H8N2O3/c1-13(2)11-9-7-5-3-4-6-8-10-12-14(15)16;5-2(4(8)9)1-3(6)7/h13H,3-12H2,1-2H3,(H,15,16);2H,1,5H2,(H2,6,7)(H,8,9)/t;2-/m.0/s1.
What are the key properties of (2S)-2,4-diamino-4-oxobutanoic acid;12-methyltridecanoic acid?
(2S)-2,4-diamino-4-oxobutanoic acid;12-methyltridecanoic acid has a molecular weight of 360.50 g/mol, XLogP of 2.90, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,4-diamino-4-oxobutanoic acid;12-methyltridecanoic acid is sourced from PubChem (CID 87770327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).