4-[2-[(2-amino-3-carboxypropanoyl)amino]ethyl]-5-methylhexanoic acid

C13H24N2O5 — CID 64894994

IUPAC4-[2-[(2-amino-3-carboxypropanoyl)amino]ethyl]-5-methylhexanoic acid
SMILESCC(C)C(CCNC(=O)C(N)CC(=O)O)CCC(=O)O
InChIInChI=1S/C13H24N2O5/c1-8(2)9(3-4-11(16)17)5-6-15-13(20)10(14)7-12(18)19/h8-10H,3-7,14H2,1-2H3,(H,15,20)(H,16,17)(H,18,19)
InChIKeyJDBJJFBVVZVKKY-UHFFFAOYSA-N
MW288.34 g/mol
LogP0.43
Rot. Bonds10

About 4-[2-[(2-amino-3-carboxypropanoyl)amino]ethyl]-5-methylhexanoic acid

4-[2-[(2-amino-3-carboxypropanoyl)amino]ethyl]-5-methylhexanoic acid (PubChem CID 64894994) has the molecular formula C13H24N2O5 and a molecular weight of 288.34 g/mol. Its IUPAC name is 4-[2-[(2-amino-3-carboxypropanoyl)amino]ethyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name4-[2-[(2-amino-3-carboxypropanoyl)amino]ethyl]-5-methylhexanoic acid
PubChem CID64894994
Molecular FormulaC13H24N2O5
Molecular Weight288.34 g/mol
Exact Mass288.17
IUPAC Name4-[2-[(2-amino-3-carboxypropanoyl)amino]ethyl]-5-methylhexanoic acid
SMILESCC(C)C(CCNC(=O)C(N)CC(=O)O)CCC(=O)O
InChIInChI=1S/C13H24N2O5/c1-8(2)9(3-4-11(16)17)5-6-15-13(20)10(14)7-12(18)19/h8-10H,3-7,14H2,1-2H3,(H,15,20)(H,16,17)(H,18,19)
InChIKeyJDBJJFBVVZVKKY-UHFFFAOYSA-N
XLogP0.43
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]ethyl]-5-methylhexanoic acid
CID 104908546
(3S)-3-amino-4-(2-carboxyethylamino)-4-oxobutanoic acid
CID 7019995
4-[2-[(2-amino-3-carboxypropanoyl)amino]ethyl]heptanoic acid
CID 64894801
4-[2-[(3-amino-2,2,3-trimethylbutanoyl)amino]ethyl]-5-methylhexanoic acid
CID 65266918
(3S)-3-propan-2-ylhexanedioic acid
CID 71391350
6-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylhexanoic acid
CID 104903554
4-[2-(4-methoxybutan-2-ylcarbamoylamino)ethyl]-5-methylhexanoic acid
CID 64604896
4-[2-[[(2R)-2-aminopentanoyl]amino]ethyl]-5,5-dimethylhexanoic acid
CID 107569825
4-[2-[[(2-amino-2-oxoethyl)-ethylcarbamoyl]amino]ethyl]-5-methylhexanoic acid
CID 103103551
3-amino-4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-4-oxobutanoic acid
CID 64896520
2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]pentanedioic acid
CID 18247708
3-amino-4-[[(1R)-1-carboxyethyl]amino]-4-oxobutanoic acid
CID 22824551

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-amino-3-carboxypropanoyl)amino]ethyl]-5-methylhexanoic acid?
The IUPAC name of 4-[2-[(2-amino-3-carboxypropanoyl)amino]ethyl]-5-methylhexanoic acid (CID 64894994) is 4-[2-[(2-amino-3-carboxypropanoyl)amino]ethyl]-5-methylhexanoic acid.
What is the SMILES notation for 4-[2-[(2-amino-3-carboxypropanoyl)amino]ethyl]-5-methylhexanoic acid?
The canonical SMILES for 4-[2-[(2-amino-3-carboxypropanoyl)amino]ethyl]-5-methylhexanoic acid is CC(C)C(CCNC(=O)C(N)CC(=O)O)CCC(=O)O.
What is the InChIKey of 4-[2-[(2-amino-3-carboxypropanoyl)amino]ethyl]-5-methylhexanoic acid?
The InChIKey is JDBJJFBVVZVKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O5/c1-8(2)9(3-4-11(16)17)5-6-15-13(20)10(14)7-12(18)19/h8-10H,3-7,14H2,1-2H3,(H,15,20)(H,16,17)(H,18,19).
What are the key properties of 4-[2-[(2-amino-3-carboxypropanoyl)amino]ethyl]-5-methylhexanoic acid?
4-[2-[(2-amino-3-carboxypropanoyl)amino]ethyl]-5-methylhexanoic acid has a molecular weight of 288.34 g/mol, XLogP of 0.43, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-amino-3-carboxypropanoyl)amino]ethyl]-5-methylhexanoic acid is sourced from PubChem (CID 64894994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).