(2S)-2-(decanoylamino)propanoic acid;2,6-diaminohexanoic acid

C19H39N3O5 — CID 87876051

IUPAC(2S)-2-(decanoylamino)propanoic acid;2,6-diaminohexanoic acid
SMILESCCCCCCCCCC(=O)N[C@@H](C)C(=O)O.NCCCCC(N)C(=O)O
InChIInChI=1S/C13H25NO3.C6H14N2O2/c1-3-4-5-6-7-8-9-10-12(15)14-11(2)13(16)17;7-4-2-1-3-5(8)6(9)10/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17);5H,1-4,7-8H2,(H,9,10)/t11-;/m0./s1
InChIKeyBPHMXNNZBWUPLU-MERQFXBCSA-N
MW389.54 g/mol
LogP2.24
Rot. Bonds15

About (2S)-2-(decanoylamino)propanoic acid;2,6-diaminohexanoic acid

(2S)-2-(decanoylamino)propanoic acid;2,6-diaminohexanoic acid (PubChem CID 87876051) has the molecular formula C19H39N3O5 and a molecular weight of 389.54 g/mol. Its IUPAC name is (2S)-2-(decanoylamino)propanoic acid;2,6-diaminohexanoic acid.

Molecular Properties

Compound Name(2S)-2-(decanoylamino)propanoic acid;2,6-diaminohexanoic acid
PubChem CID87876051
Molecular FormulaC19H39N3O5
Molecular Weight389.54 g/mol
Exact Mass389.29
IUPAC Name(2S)-2-(decanoylamino)propanoic acid;2,6-diaminohexanoic acid
SMILESCCCCCCCCCC(=O)N[C@@H](C)C(=O)O.NCCCCC(N)C(=O)O
InChIInChI=1S/C13H25NO3.C6H14N2O2/c1-3-4-5-6-7-8-9-10-12(15)14-11(2)13(16)17;7-4-2-1-3-5(8)6(9)10/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17);5H,1-4,7-8H2,(H,9,10)/t11-;/m0./s1
InChIKeyBPHMXNNZBWUPLU-MERQFXBCSA-N
XLogP2.24
TPSA155.74 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 52.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-(dodecanoylamino)propanoyl] (2S)-2,6-diaminohexanoate
CID 87917989
(2S)-2-(heptanoylamino)propanoic acid
CID 59127847
5-amino-2-(dodecanoylamino)-5-oxopentanoic acid;2,6-diaminohexanoic acid
CID 174862072
bis(5-amino-2-(octadecanoylamino)-5-oxopentanoic acid);2,6-diaminohexanoic acid
CID 175572052
2,6-diaminohexanoic acid;dodecanamide
CID 87964138
decanoic acid;(2S)-2,6-diaminohexanoic acid
CID 87982832
2-(hexanoylamino)propanoic acid
CID 2828500
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-(octadecanoylamino)hexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoic acid
CID 44612560
N-(6-aminohexan-2-yl)octanamide
CID 123172105
(6S)-2-amino-7-[[(1R)-1-carboxyethyl]amino]-6-[[(4R)-4-carboxy-4-(heptanoylamino)butanoyl]amino]-7-oxoheptanoic acid
CID 21119320
(2S)-6-amino-2-(heptadecanoylamino)hexanoic acid
CID 171116907
6-amino-2-(nonanoylamino)hexanoic acid
CID 22722100

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(decanoylamino)propanoic acid;2,6-diaminohexanoic acid?
The IUPAC name of (2S)-2-(decanoylamino)propanoic acid;2,6-diaminohexanoic acid (CID 87876051) is (2S)-2-(decanoylamino)propanoic acid;2,6-diaminohexanoic acid.
What is the SMILES notation for (2S)-2-(decanoylamino)propanoic acid;2,6-diaminohexanoic acid?
The canonical SMILES for (2S)-2-(decanoylamino)propanoic acid;2,6-diaminohexanoic acid is CCCCCCCCCC(=O)N[C@@H](C)C(=O)O.NCCCCC(N)C(=O)O.
What is the InChIKey of (2S)-2-(decanoylamino)propanoic acid;2,6-diaminohexanoic acid?
The InChIKey is BPHMXNNZBWUPLU-MERQFXBCSA-N. The full InChI is InChI=1S/C13H25NO3.C6H14N2O2/c1-3-4-5-6-7-8-9-10-12(15)14-11(2)13(16)17;7-4-2-1-3-5(8)6(9)10/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17);5H,1-4,7-8H2,(H,9,10)/t11-;/m0./s1.
What are the key properties of (2S)-2-(decanoylamino)propanoic acid;2,6-diaminohexanoic acid?
(2S)-2-(decanoylamino)propanoic acid;2,6-diaminohexanoic acid has a molecular weight of 389.54 g/mol, XLogP of 2.24, 15 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(decanoylamino)propanoic acid;2,6-diaminohexanoic acid is sourced from PubChem (CID 87876051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).