2-[(propan-2-ylamino)methyl]butanedioic acid

C8H15NO4 — CID 45376166

IUPAC2-[(propan-2-ylamino)methyl]butanedioic acid
SMILESCC(C)NCC(CC(=O)O)C(=O)O
InChIInChI=1S/C8H15NO4/c1-5(2)9-4-6(8(12)13)3-7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyJDAUKKLCHVWPSQ-UHFFFAOYSA-N
MW189.21 g/mol
LogP0.16
Rot. Bonds6

About 2-[(propan-2-ylamino)methyl]butanedioic acid

2-[(propan-2-ylamino)methyl]butanedioic acid (PubChem CID 45376166) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is 2-[(propan-2-ylamino)methyl]butanedioic acid.

Molecular Properties

Compound Name2-[(propan-2-ylamino)methyl]butanedioic acid
PubChem CID45376166
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name2-[(propan-2-ylamino)methyl]butanedioic acid
SMILESCC(C)NCC(CC(=O)O)C(=O)O
InChIInChI=1S/C8H15NO4/c1-5(2)9-4-6(8(12)13)3-7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyJDAUKKLCHVWPSQ-UHFFFAOYSA-N
XLogP0.16
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(propan-2-ylamino)methyl]butanedioic acid?
The IUPAC name of 2-[(propan-2-ylamino)methyl]butanedioic acid (CID 45376166) is 2-[(propan-2-ylamino)methyl]butanedioic acid.
What is the SMILES notation for 2-[(propan-2-ylamino)methyl]butanedioic acid?
The canonical SMILES for 2-[(propan-2-ylamino)methyl]butanedioic acid is CC(C)NCC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[(propan-2-ylamino)methyl]butanedioic acid?
The InChIKey is JDAUKKLCHVWPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4/c1-5(2)9-4-6(8(12)13)3-7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 2-[(propan-2-ylamino)methyl]butanedioic acid?
2-[(propan-2-ylamino)methyl]butanedioic acid has a molecular weight of 189.21 g/mol, XLogP of 0.16, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(propan-2-ylamino)methyl]butanedioic acid is sourced from PubChem (CID 45376166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).