2-[(2-amino-4-methylpentanoyl)amino]-3-methoxybutanoic acid

C11H22N2O4 — CID 559538

IUPAC2-[(2-amino-4-methylpentanoyl)amino]-3-methoxybutanoic acid
SMILESCOC(C)C(NC(=O)C(N)CC(C)C)C(=O)O
InChIInChI=1S/C11H22N2O4/c1-6(2)5-8(12)10(14)13-9(11(15)16)7(3)17-4/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyBIKGACINNSOHFH-UHFFFAOYSA-N
MW246.31 g/mol
LogP-0.04
Rot. Bonds7

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

2-[(2-amino-4-methylpentanoyl)amino]-3-methoxybutanoic acid (PubChem CID 559538) has the molecular formula C11H22N2O4 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-[(2-amino-4-methylpentanoyl)amino]-3-methoxybutanoic acid.

Molecular Properties

Compound Name2-[(2-amino-4-methylpentanoyl)amino]-3-methoxybutanoic acid
PubChem CID559538
Molecular FormulaC11H22N2O4
Molecular Weight246.31 g/mol
Exact Mass246.16
IUPAC Name2-[(2-amino-4-methylpentanoyl)amino]-3-methoxybutanoic acid
SMILESCOC(C)C(NC(=O)C(N)CC(C)C)C(=O)O
InChIInChI=1S/C11H22N2O4/c1-6(2)5-8(12)10(14)13-9(11(15)16)7(3)17-4/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyBIKGACINNSOHFH-UHFFFAOYSA-N
XLogP-0.04
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Val-Ser
CID 6992640
Ser-Leu
CID 7015695
2-[(2-Amino-4-methylpentanoyl)amino]-3-hydroxypropanoic acid
CID 3621685
MART-1 (27-35) (human)
CID 9897305
Leucylvaline
CID 352038
Ile-Thr
CID 18218220
Leucylthreonine
CID 18218222
Thr-Leu
CID 7021828
Thr-Val
CID 7020902
Ser-Ile
CID 71429009
Isoleucylserine
CID 14426033
Thr-Ile
CID 57281443

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-methylpentanoyl)amino]-3-methoxybutanoic acid?
The IUPAC name of 2-[(2-amino-4-methylpentanoyl)amino]-3-methoxybutanoic acid (CID 559538) is 2-[(2-amino-4-methylpentanoyl)amino]-3-methoxybutanoic acid.
What is the SMILES notation for 2-[(2-amino-4-methylpentanoyl)amino]-3-methoxybutanoic acid?
The canonical SMILES for 2-[(2-amino-4-methylpentanoyl)amino]-3-methoxybutanoic acid is COC(C)C(NC(=O)C(N)CC(C)C)C(=O)O.
What is the InChIKey of 2-[(2-amino-4-methylpentanoyl)amino]-3-methoxybutanoic acid?
The InChIKey is BIKGACINNSOHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4/c1-6(2)5-8(12)10(14)13-9(11(15)16)7(3)17-4/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16).
What are the key properties of 2-[(2-amino-4-methylpentanoyl)amino]-3-methoxybutanoic acid?
2-[(2-amino-4-methylpentanoyl)amino]-3-methoxybutanoic acid has a molecular weight of 246.31 g/mol, XLogP of -0.04, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-methylpentanoyl)amino]-3-methoxybutanoic acid is sourced from PubChem (CID 559538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).