4-[2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]ethyl]-5-methylhexanoic acid

C14H28N2O3S — CID 104908546

IUPAC4-[2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]ethyl]-5-methylhexanoic acid
SMILESCSCC[C@@H](N)C(=O)NCCC(CCC(=O)O)C(C)C
InChIInChI=1S/C14H28N2O3S/c1-10(2)11(4-5-13(17)18)6-8-16-14(19)12(15)7-9-20-3/h10-12H,4-9,15H2,1-3H3,(H,16,19)(H,17,18)/t11?,12-/m1/s1
InChIKeyHONJFVZGTGJKEI-PIJUOVFKSA-N
MW304.46 g/mol
LogP1.71
Rot. Bonds11

About 4-[2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]ethyl]-5-methylhexanoic acid

4-[2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]ethyl]-5-methylhexanoic acid (PubChem CID 104908546) has the molecular formula C14H28N2O3S and a molecular weight of 304.46 g/mol. Its IUPAC name is 4-[2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]ethyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name4-[2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]ethyl]-5-methylhexanoic acid
PubChem CID104908546
Molecular FormulaC14H28N2O3S
Molecular Weight304.46 g/mol
Exact Mass304.18
IUPAC Name4-[2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]ethyl]-5-methylhexanoic acid
SMILESCSCC[C@@H](N)C(=O)NCCC(CCC(=O)O)C(C)C
InChIInChI=1S/C14H28N2O3S/c1-10(2)11(4-5-13(17)18)6-8-16-14(19)12(15)7-9-20-3/h10-12H,4-9,15H2,1-3H3,(H,16,19)(H,17,18)/t11?,12-/m1/s1
InChIKeyHONJFVZGTGJKEI-PIJUOVFKSA-N
XLogP1.71
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]ethyl]-5-methylhexanoic acid with MolForge

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Related Compounds

4-[2-[(2-amino-3-carboxypropanoyl)amino]ethyl]-5-methylhexanoic acid
CID 64894994
4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid
CID 104907974
(2S)-2-amino-4-methylsulfanyl-N-(2-methylsulfanylethyl)butanamide
CID 63959512
(2S)-2-amino-4-methylsulfanyl-N-(3-methylsulfanylbutyl)butanamide
CID 103796215
(2S)-2-amino-N-(4-methylpentyl)-4-methylsulfanylbutanamide
CID 61158173
(4S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 145456922
2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]pentanedioic acid
CID 18222677
(2S)-2-amino-N-[2-(carbamoylamino)ethyl]-4-methylsulfanylbutanamide
CID 81432984
2-[2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]ethoxy]acetic acid
CID 104908717
(4S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
CID 10215296
(2S)-2-amino-4-methylsulfanyl-N-(6-methylsulfanylhexyl)butanamide
CID 114125345
(2S)-2-amino-N-(cyanomethyl)-4-methylsulfanylbutanamide
CID 61252327

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]ethyl]-5-methylhexanoic acid?
The IUPAC name of 4-[2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]ethyl]-5-methylhexanoic acid (CID 104908546) is 4-[2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]ethyl]-5-methylhexanoic acid.
What is the SMILES notation for 4-[2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]ethyl]-5-methylhexanoic acid?
The canonical SMILES for 4-[2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]ethyl]-5-methylhexanoic acid is CSCC[C@@H](N)C(=O)NCCC(CCC(=O)O)C(C)C.
What is the InChIKey of 4-[2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]ethyl]-5-methylhexanoic acid?
The InChIKey is HONJFVZGTGJKEI-PIJUOVFKSA-N. The full InChI is InChI=1S/C14H28N2O3S/c1-10(2)11(4-5-13(17)18)6-8-16-14(19)12(15)7-9-20-3/h10-12H,4-9,15H2,1-3H3,(H,16,19)(H,17,18)/t11?,12-/m1/s1.
What are the key properties of 4-[2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]ethyl]-5-methylhexanoic acid?
4-[2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]ethyl]-5-methylhexanoic acid has a molecular weight of 304.46 g/mol, XLogP of 1.71, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]ethyl]-5-methylhexanoic acid is sourced from PubChem (CID 104908546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).