2-[2-carboxyethyl(cyanomethyl)amino]-4-methylpentanoic acid

C11H18N2O4 — CID 82328526

IUPAC2-[2-carboxyethyl(cyanomethyl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N(CC#N)CCC(=O)O
InChIInChI=1S/C11H18N2O4/c1-8(2)7-9(11(16)17)13(6-4-12)5-3-10(14)15/h8-9H,3,5-7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyRLXONUCVSKYGGP-UHFFFAOYSA-N
MW242.27 g/mol
LogP0.79
Rot. Bonds8

About 2-[2-carboxyethyl(cyanomethyl)amino]-4-methylpentanoic acid

2-[2-carboxyethyl(cyanomethyl)amino]-4-methylpentanoic acid (PubChem CID 82328526) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is 2-[2-carboxyethyl(cyanomethyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[2-carboxyethyl(cyanomethyl)amino]-4-methylpentanoic acid
PubChem CID82328526
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Name2-[2-carboxyethyl(cyanomethyl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N(CC#N)CCC(=O)O
InChIInChI=1S/C11H18N2O4/c1-8(2)7-9(11(16)17)13(6-4-12)5-3-10(14)15/h8-9H,3,5-7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyRLXONUCVSKYGGP-UHFFFAOYSA-N
XLogP0.79
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[cyanomethyl(propan-2-yl)amino]propanoic acid
CID 60838486
2-[2-carboxyethyl(3-methylbut-2-enoyl)amino]-4-methylpentanoic acid
CID 82326196
methyl (2S)-2-[acetyl(cyanomethyl)amino]-4-methylpentanoate
CID 25197703
(2S)-2-(dimethylamino)-4-methylpentanoic acid;hydrochloride
CID 138393753
(2S)-2-(dibromoamino)-4-methylpentanoic acid
CID 57045725
3-[3-methylbutyl(propan-2-yl)amino]propanoic acid
CID 60840337
3-[[2-(2-cyanoethylamino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 54925711
2-[2-carboxyethyl(propyl)amino]propanoic acid
CID 82328060
2-[2-carboxyethyl(propan-2-yl)amino]butanoic acid
CID 82328618
(2S)-2-[bis(methoxycarbonyl)amino]-4-methylpentanoic acid
CID 174649124
(2R)-2-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-4-methylpentanoic acid
CID 78976410
2-[methoxycarbonyl(methyl)amino]-4-methylpentanoic acid
CID 10608215

Frequently Asked Questions

What is the IUPAC name of 2-[2-carboxyethyl(cyanomethyl)amino]-4-methylpentanoic acid?
The IUPAC name of 2-[2-carboxyethyl(cyanomethyl)amino]-4-methylpentanoic acid (CID 82328526) is 2-[2-carboxyethyl(cyanomethyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[2-carboxyethyl(cyanomethyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[2-carboxyethyl(cyanomethyl)amino]-4-methylpentanoic acid is CC(C)CC(C(=O)O)N(CC#N)CCC(=O)O.
What is the InChIKey of 2-[2-carboxyethyl(cyanomethyl)amino]-4-methylpentanoic acid?
The InChIKey is RLXONUCVSKYGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-8(2)7-9(11(16)17)13(6-4-12)5-3-10(14)15/h8-9H,3,5-7H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[2-carboxyethyl(cyanomethyl)amino]-4-methylpentanoic acid?
2-[2-carboxyethyl(cyanomethyl)amino]-4-methylpentanoic acid has a molecular weight of 242.27 g/mol, XLogP of 0.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-carboxyethyl(cyanomethyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 82328526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).