4-[[(2S)-2-aminohexanoyl]amino]-3-methoxybutanoic acid

C11H22N2O4 — CID 107146780

IUPAC4-[[(2S)-2-aminohexanoyl]amino]-3-methoxybutanoic acid
SMILESCCCC[C@H](N)C(=O)NCC(CC(=O)O)OC
InChIInChI=1S/C11H22N2O4/c1-3-4-5-9(12)11(16)13-7-8(17-2)6-10(14)15/h8-9H,3-7,12H2,1-2H3,(H,13,16)(H,14,15)/t8?,9-/m0/s1
InChIKeyHMCBGSBOEFDSEY-GKAPJAKFSA-N
MW246.31 g/mol
LogP0.11
Rot. Bonds9

About 4-[[(2S)-2-aminohexanoyl]amino]-3-methoxybutanoic acid

4-[[(2S)-2-aminohexanoyl]amino]-3-methoxybutanoic acid (PubChem CID 107146780) has the molecular formula C11H22N2O4 and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-[[(2S)-2-aminohexanoyl]amino]-3-methoxybutanoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-aminohexanoyl]amino]-3-methoxybutanoic acid
PubChem CID107146780
Molecular FormulaC11H22N2O4
Molecular Weight246.31 g/mol
Exact Mass246.16
IUPAC Name4-[[(2S)-2-aminohexanoyl]amino]-3-methoxybutanoic acid
SMILESCCCC[C@H](N)C(=O)NCC(CC(=O)O)OC
InChIInChI=1S/C11H22N2O4/c1-3-4-5-9(12)11(16)13-7-8(17-2)6-10(14)15/h8-9H,3-7,12H2,1-2H3,(H,13,16)(H,14,15)/t8?,9-/m0/s1
InChIKeyHMCBGSBOEFDSEY-GKAPJAKFSA-N
XLogP0.11
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-aminohexanoylamino)-3-methoxybutanoic acid
CID 103157210
4-(2-aminobutanoylamino)-3-methoxybutanoic acid
CID 103157192
4-[(2-amino-3-methoxypropanoyl)amino]-3-methoxybutanoic acid
CID 103157306
4-(2-aminopentanoylamino)-3-ethoxybutanoic acid
CID 114227038
4-(2-aminohexanoylamino)butanoic acid
CID 61157473
4-(3-aminobutanoylamino)-3-methoxybutanoic acid
CID 103156918
5-(2-aminohexanoylamino)-4-methylpentanoic acid
CID 82689054
(2S)-2-amino-N-(2-hydroxypropyl)hexanamide
CID 103950098
4-(4-aminopentanoylamino)-3-methoxybutanoic acid
CID 103157265
(2S)-2-amino-N-butylhexanamide;hydrochloride
CID 86592163
(2S)-2-amino-N-(2-hydroxy-3-methylbutyl)hexanamide
CID 103950758
2-amino-N-[2-(dimethylamino)propyl]hexanamide
CID 61043686

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-aminohexanoyl]amino]-3-methoxybutanoic acid?
The IUPAC name of 4-[[(2S)-2-aminohexanoyl]amino]-3-methoxybutanoic acid (CID 107146780) is 4-[[(2S)-2-aminohexanoyl]amino]-3-methoxybutanoic acid.
What is the SMILES notation for 4-[[(2S)-2-aminohexanoyl]amino]-3-methoxybutanoic acid?
The canonical SMILES for 4-[[(2S)-2-aminohexanoyl]amino]-3-methoxybutanoic acid is CCCC[C@H](N)C(=O)NCC(CC(=O)O)OC.
What is the InChIKey of 4-[[(2S)-2-aminohexanoyl]amino]-3-methoxybutanoic acid?
The InChIKey is HMCBGSBOEFDSEY-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H22N2O4/c1-3-4-5-9(12)11(16)13-7-8(17-2)6-10(14)15/h8-9H,3-7,12H2,1-2H3,(H,13,16)(H,14,15)/t8?,9-/m0/s1.
What are the key properties of 4-[[(2S)-2-aminohexanoyl]amino]-3-methoxybutanoic acid?
4-[[(2S)-2-aminohexanoyl]amino]-3-methoxybutanoic acid has a molecular weight of 246.31 g/mol, XLogP of 0.11, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-aminohexanoyl]amino]-3-methoxybutanoic acid is sourced from PubChem (CID 107146780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).