1-O-[(2S)-2-(hexylamino)propanoyl] 4-O-methyl (2S)-2-aminobutanedioate

C14H26N2O5 — CID 57111089

IUPAC1-O-[(2S)-2-(hexylamino)propanoyl] 4-O-methyl (2S)-2-aminobutanedioate
SMILESCCCCCCN[C@@H](C)C(=O)OC(=O)[C@@H](N)CC(=O)OC
InChIInChI=1S/C14H26N2O5/c1-4-5-6-7-8-16-10(2)13(18)21-14(19)11(15)9-12(17)20-3/h10-11,16H,4-9,15H2,1-3H3/t10-,11-/m0/s1
InChIKeySJOBZWXTMZSFJX-QWRGUYRKSA-N
MW302.37 g/mol
LogP0.50
Rot. Bonds10

About 1-O-[(2S)-2-(hexylamino)propanoyl] 4-O-methyl (2S)-2-aminobutanedioate

1-O-[(2S)-2-(hexylamino)propanoyl] 4-O-methyl (2S)-2-aminobutanedioate (PubChem CID 57111089) has the molecular formula C14H26N2O5 and a molecular weight of 302.37 g/mol. Its IUPAC name is 1-O-[(2S)-2-(hexylamino)propanoyl] 4-O-methyl (2S)-2-aminobutanedioate.

Molecular Properties

Compound Name1-O-[(2S)-2-(hexylamino)propanoyl] 4-O-methyl (2S)-2-aminobutanedioate
PubChem CID57111089
Molecular FormulaC14H26N2O5
Molecular Weight302.37 g/mol
Exact Mass302.18
IUPAC Name1-O-[(2S)-2-(hexylamino)propanoyl] 4-O-methyl (2S)-2-aminobutanedioate
SMILESCCCCCCN[C@@H](C)C(=O)OC(=O)[C@@H](N)CC(=O)OC
InChIInChI=1S/C14H26N2O5/c1-4-5-6-7-8-16-10(2)13(18)21-14(19)11(15)9-12(17)20-3/h10-11,16H,4-9,15H2,1-3H3/t10-,11-/m0/s1
InChIKeySJOBZWXTMZSFJX-QWRGUYRKSA-N
XLogP0.50
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(octylamino)propanoate
CID 60780709
methyl 2-(tetradecylamino)propanoate
CID 174995791
ethyl 2-(heptylamino)propanoate
CID 61498650
ethyl 2-(hexylamino)propanoate
CID 13388952
methyl 3-(dodecylamino)butanoate
CID 110188383
2-(hexylamino)-4-methoxy-4-oxobutanoic acid
CID 71332238
methyl 2-methyl-3-(octylamino)butanoate
CID 115567614
dimethyl 2-(butylamino)butanedioate
CID 19380122
2-(dodecylamino)propanoic acid;hydrazine
CID 174949579
methyl (3S)-3-aminotetradecanoate
CID 162514819
2-(hexadecylamino)propanoic acid
CID 15919803
(2S)-2-(octadecylamino)propanoic acid
CID 54367434

Frequently Asked Questions

What is the IUPAC name of 1-O-[(2S)-2-(hexylamino)propanoyl] 4-O-methyl (2S)-2-aminobutanedioate?
The IUPAC name of 1-O-[(2S)-2-(hexylamino)propanoyl] 4-O-methyl (2S)-2-aminobutanedioate (CID 57111089) is 1-O-[(2S)-2-(hexylamino)propanoyl] 4-O-methyl (2S)-2-aminobutanedioate.
What is the SMILES notation for 1-O-[(2S)-2-(hexylamino)propanoyl] 4-O-methyl (2S)-2-aminobutanedioate?
The canonical SMILES for 1-O-[(2S)-2-(hexylamino)propanoyl] 4-O-methyl (2S)-2-aminobutanedioate is CCCCCCN[C@@H](C)C(=O)OC(=O)[C@@H](N)CC(=O)OC.
What is the InChIKey of 1-O-[(2S)-2-(hexylamino)propanoyl] 4-O-methyl (2S)-2-aminobutanedioate?
The InChIKey is SJOBZWXTMZSFJX-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H26N2O5/c1-4-5-6-7-8-16-10(2)13(18)21-14(19)11(15)9-12(17)20-3/h10-11,16H,4-9,15H2,1-3H3/t10-,11-/m0/s1.
What are the key properties of 1-O-[(2S)-2-(hexylamino)propanoyl] 4-O-methyl (2S)-2-aminobutanedioate?
1-O-[(2S)-2-(hexylamino)propanoyl] 4-O-methyl (2S)-2-aminobutanedioate has a molecular weight of 302.37 g/mol, XLogP of 0.50, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(2S)-2-(hexylamino)propanoyl] 4-O-methyl (2S)-2-aminobutanedioate is sourced from PubChem (CID 57111089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).