(2S,5S)-2-amino-5-(dodecanoylamino)-4-oxohexanoic acid

C18H34N2O4 — CID 153371809

IUPAC(2S,5S)-2-amino-5-(dodecanoylamino)-4-oxohexanoic acid
SMILESCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)C[C@H](N)C(=O)O
InChIInChI=1S/C18H34N2O4/c1-3-4-5-6-7-8-9-10-11-12-17(22)20-14(2)16(21)13-15(19)18(23)24/h14-15H,3-13,19H2,1-2H3,(H,20,22)(H,23,24)/t14-,15-/m0/s1
InChIKeyMHDKOWOZHMCQAN-GJZGRUSLSA-N
MW342.48 g/mol
LogP2.78
Rot. Bonds15

About (2S,5S)-2-amino-5-(dodecanoylamino)-4-oxohexanoic acid

(2S,5S)-2-amino-5-(dodecanoylamino)-4-oxohexanoic acid (PubChem CID 153371809) has the molecular formula C18H34N2O4 and a molecular weight of 342.48 g/mol. Its IUPAC name is (2S,5S)-2-amino-5-(dodecanoylamino)-4-oxohexanoic acid.

Molecular Properties

Compound Name(2S,5S)-2-amino-5-(dodecanoylamino)-4-oxohexanoic acid
PubChem CID153371809
Molecular FormulaC18H34N2O4
Molecular Weight342.48 g/mol
Exact Mass342.25
IUPAC Name(2S,5S)-2-amino-5-(dodecanoylamino)-4-oxohexanoic acid
SMILESCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)C[C@H](N)C(=O)O
InChIInChI=1S/C18H34N2O4/c1-3-4-5-6-7-8-9-10-11-12-17(22)20-14(2)16(21)13-15(19)18(23)24/h14-15H,3-13,19H2,1-2H3,(H,20,22)(H,23,24)/t14-,15-/m0/s1
InChIKeyMHDKOWOZHMCQAN-GJZGRUSLSA-N
XLogP2.78
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(heptanoylamino)propanoic acid
CID 59127847
N-[(2S)-3-oxododecan-2-yl]nonanamide
CID 160686948
2-(hexanoylamino)propanoic acid
CID 2828500
(2S)-2-(decanoylamino)propanoic acid;2,6-diaminohexanoic acid
CID 87876051
(2S)-2-aminobutanedioic acid;dodecanoic acid
CID 131742199
(2S)-2-amino-5-(decanoylamino)-5-oxopentanoic acid
CID 126740893
2-aminopropanoic acid;2-(hexadecanoylamino)propanoic acid;hexadecanoyl chloride;methane
CID 159645214
N-(1-amino-1-sulfanylidenepropan-2-yl)heptanamide
CID 114752749
N-(1-amino-1-sulfanylidenepropan-2-yl)dodecanamide
CID 65449719
(2R)-2-[[14-[[(1R)-1-carboxyethyl]amino]-14-oxotetradecanoyl]amino]propanoic acid
CID 100962387
(2R)-2-[[22-[[(1R)-1-carboxyethyl]amino]-22-oxodocosanoyl]amino]propanoic acid
CID 100962390
3-(heptanoylamino)butanoic acid
CID 43360958

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-amino-5-(dodecanoylamino)-4-oxohexanoic acid?
The IUPAC name of (2S,5S)-2-amino-5-(dodecanoylamino)-4-oxohexanoic acid (CID 153371809) is (2S,5S)-2-amino-5-(dodecanoylamino)-4-oxohexanoic acid.
What is the SMILES notation for (2S,5S)-2-amino-5-(dodecanoylamino)-4-oxohexanoic acid?
The canonical SMILES for (2S,5S)-2-amino-5-(dodecanoylamino)-4-oxohexanoic acid is CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)C[C@H](N)C(=O)O.
What is the InChIKey of (2S,5S)-2-amino-5-(dodecanoylamino)-4-oxohexanoic acid?
The InChIKey is MHDKOWOZHMCQAN-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H34N2O4/c1-3-4-5-6-7-8-9-10-11-12-17(22)20-14(2)16(21)13-15(19)18(23)24/h14-15H,3-13,19H2,1-2H3,(H,20,22)(H,23,24)/t14-,15-/m0/s1.
What are the key properties of (2S,5S)-2-amino-5-(dodecanoylamino)-4-oxohexanoic acid?
(2S,5S)-2-amino-5-(dodecanoylamino)-4-oxohexanoic acid has a molecular weight of 342.48 g/mol, XLogP of 2.78, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-amino-5-(dodecanoylamino)-4-oxohexanoic acid is sourced from PubChem (CID 153371809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).