2-[(1S)-1,4-diamino-3-methylbutyl]cyclobutane-1,1-dicarboxylic acid

C11H20N2O4 — CID 70402846

IUPAC2-[(1S)-1,4-diamino-3-methylbutyl]cyclobutane-1,1-dicarboxylic acid
SMILESCC(CN)C[C@H](N)C1CCC1(C(=O)O)C(=O)O
InChIInChI=1S/C11H20N2O4/c1-6(5-12)4-8(13)7-2-3-11(7,9(14)15)10(16)17/h6-8H,2-5,12-13H2,1H3,(H,14,15)(H,16,17)/t6?,7?,8-/m0/s1
InChIKeyNHVWZAHZYCUACO-RRQHEKLDSA-N
MW244.29 g/mol
LogP-0.14
Rot. Bonds6

About 2-[(1S)-1,4-diamino-3-methylbutyl]cyclobutane-1,1-dicarboxylic acid

2-[(1S)-1,4-diamino-3-methylbutyl]cyclobutane-1,1-dicarboxylic acid (PubChem CID 70402846) has the molecular formula C11H20N2O4 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-[(1S)-1,4-diamino-3-methylbutyl]cyclobutane-1,1-dicarboxylic acid.

Molecular Properties

Compound Name2-[(1S)-1,4-diamino-3-methylbutyl]cyclobutane-1,1-dicarboxylic acid
PubChem CID70402846
Molecular FormulaC11H20N2O4
Molecular Weight244.29 g/mol
Exact Mass244.14
IUPAC Name2-[(1S)-1,4-diamino-3-methylbutyl]cyclobutane-1,1-dicarboxylic acid
SMILESCC(CN)C[C@H](N)C1CCC1(C(=O)O)C(=O)O
InChIInChI=1S/C11H20N2O4/c1-6(5-12)4-8(13)7-2-3-11(7,9(14)15)10(16)17/h6-8H,2-5,12-13H2,1H3,(H,14,15)(H,16,17)/t6?,7?,8-/m0/s1
InChIKeyNHVWZAHZYCUACO-RRQHEKLDSA-N
XLogP-0.14
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 5-0.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1,4-diamino-3-methylbutyl]cyclobutane-1,1-dicarboxylic acid?
The IUPAC name of 2-[(1S)-1,4-diamino-3-methylbutyl]cyclobutane-1,1-dicarboxylic acid (CID 70402846) is 2-[(1S)-1,4-diamino-3-methylbutyl]cyclobutane-1,1-dicarboxylic acid.
What is the SMILES notation for 2-[(1S)-1,4-diamino-3-methylbutyl]cyclobutane-1,1-dicarboxylic acid?
The canonical SMILES for 2-[(1S)-1,4-diamino-3-methylbutyl]cyclobutane-1,1-dicarboxylic acid is CC(CN)C[C@H](N)C1CCC1(C(=O)O)C(=O)O.
What is the InChIKey of 2-[(1S)-1,4-diamino-3-methylbutyl]cyclobutane-1,1-dicarboxylic acid?
The InChIKey is NHVWZAHZYCUACO-RRQHEKLDSA-N. The full InChI is InChI=1S/C11H20N2O4/c1-6(5-12)4-8(13)7-2-3-11(7,9(14)15)10(16)17/h6-8H,2-5,12-13H2,1H3,(H,14,15)(H,16,17)/t6?,7?,8-/m0/s1.
What are the key properties of 2-[(1S)-1,4-diamino-3-methylbutyl]cyclobutane-1,1-dicarboxylic acid?
2-[(1S)-1,4-diamino-3-methylbutyl]cyclobutane-1,1-dicarboxylic acid has a molecular weight of 244.29 g/mol, XLogP of -0.14, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1,4-diamino-3-methylbutyl]cyclobutane-1,1-dicarboxylic acid is sourced from PubChem (CID 70402846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).