(2S)-4-amino-2-[[2-(dodecanoylamino)acetyl]amino]-4-oxobutanoic acid

C18H33N3O5 — CID 175700078

IUPAC(2S)-4-amino-2-[[2-(dodecanoylamino)acetyl]amino]-4-oxobutanoic acid
SMILESCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C18H33N3O5/c1-2-3-4-5-6-7-8-9-10-11-16(23)20-13-17(24)21-14(18(25)26)12-15(19)22/h14H,2-13H2,1H3,(H2,19,22)(H,20,23)(H,21,24)(H,25,26)/t14-/m0/s1
InChIKeyKWZUDHZRZBGORG-AWEZNQCLSA-N
MW371.48 g/mol
LogP1.47
Rot. Bonds16

About (2S)-4-amino-2-[[2-(dodecanoylamino)acetyl]amino]-4-oxobutanoic acid

(2S)-4-amino-2-[[2-(dodecanoylamino)acetyl]amino]-4-oxobutanoic acid (PubChem CID 175700078) has the molecular formula C18H33N3O5 and a molecular weight of 371.48 g/mol. Its IUPAC name is (2S)-4-amino-2-[[2-(dodecanoylamino)acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[[2-(dodecanoylamino)acetyl]amino]-4-oxobutanoic acid
PubChem CID175700078
Molecular FormulaC18H33N3O5
Molecular Weight371.48 g/mol
Exact Mass371.24
IUPAC Name(2S)-4-amino-2-[[2-(dodecanoylamino)acetyl]amino]-4-oxobutanoic acid
SMILESCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C18H33N3O5/c1-2-3-4-5-6-7-8-9-10-11-16(23)20-13-17(24)21-14(18(25)26)12-15(19)22/h14H,2-13H2,1H3,(H2,19,22)(H,20,23)(H,21,24)(H,25,26)/t14-/m0/s1
InChIKeyKWZUDHZRZBGORG-AWEZNQCLSA-N
XLogP1.47
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 51.47
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

(2R)-4-amino-2-(decanoylamino)-4-oxobutanoic acid
CID 107821192
(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoic acid
CID 102500690
(2S)-4-amino-4-oxo-2-[[(Z)-pentadec-9-enoyl]amino]butanoic acid
CID 171116631
4-amino-4-oxo-2-(pentanoylamino)butanoic acid
CID 43175996
(2S)-2-(decanoylamino)butanediamide
CID 54547398
(2R)-2-(hexadecanoylamino)butanedioic acid
CID 14585950
(2S)-4-amino-2-(6-deuteriohexanoylamino)-4-oxobutanoic acid
CID 166594796
2-[(2-acetamidoacetyl)amino]-4-amino-4-oxobutanoic acid
CID 24700920
4-[[4-amino-2-(dodecanoylamino)-4-oxobutanoyl]amino]butanoic acid
CID 174194142
(2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 52922071
(2R)-5-amino-2-(heptanoylamino)-5-oxopentanoic acid
CID 107830072
(2S)-5-amino-2-(nonadecanoylamino)-5-oxopentanoic acid
CID 171116797

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[2-(dodecanoylamino)acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[[2-(dodecanoylamino)acetyl]amino]-4-oxobutanoic acid (CID 175700078) is (2S)-4-amino-2-[[2-(dodecanoylamino)acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[[2-(dodecanoylamino)acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[[2-(dodecanoylamino)acetyl]amino]-4-oxobutanoic acid is CCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-[[2-(dodecanoylamino)acetyl]amino]-4-oxobutanoic acid?
The InChIKey is KWZUDHZRZBGORG-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H33N3O5/c1-2-3-4-5-6-7-8-9-10-11-16(23)20-13-17(24)21-14(18(25)26)12-15(19)22/h14H,2-13H2,1H3,(H2,19,22)(H,20,23)(H,21,24)(H,25,26)/t14-/m0/s1.
What are the key properties of (2S)-4-amino-2-[[2-(dodecanoylamino)acetyl]amino]-4-oxobutanoic acid?
(2S)-4-amino-2-[[2-(dodecanoylamino)acetyl]amino]-4-oxobutanoic acid has a molecular weight of 371.48 g/mol, XLogP of 1.47, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[[2-(dodecanoylamino)acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 175700078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).