4-(methoxycarbonylamino)-2-methylbutanoic acid

C7H13NO4 — CID 80540364

IUPAC4-(methoxycarbonylamino)-2-methylbutanoic acid
SMILESCOC(=O)NCCC(C)C(=O)O
InChIInChI=1S/C7H13NO4/c1-5(6(9)10)3-4-8-7(11)12-2/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)
InChIKeyCMOZDFFCTJCIPT-UHFFFAOYSA-N
MW175.18 g/mol
LogP0.45
Rot. Bonds4

About 4-(methoxycarbonylamino)-2-methylbutanoic acid

4-(methoxycarbonylamino)-2-methylbutanoic acid (PubChem CID 80540364) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is 4-(methoxycarbonylamino)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(methoxycarbonylamino)-2-methylbutanoic acid
PubChem CID80540364
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name4-(methoxycarbonylamino)-2-methylbutanoic acid
SMILESCOC(=O)NCCC(C)C(=O)O
InChIInChI=1S/C7H13NO4/c1-5(6(9)10)3-4-8-7(11)12-2/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)
InChIKeyCMOZDFFCTJCIPT-UHFFFAOYSA-N
XLogP0.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-(phenoxycarbonylamino)butanoic acid
CID 80540498
4-(carbamothioylamino)-2-methylbutanoic acid
CID 88920180
4-(1-methoxypropan-2-ylcarbamoylamino)-2-methylbutanoic acid
CID 80540820
2-methyl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 80538397
4-[(2-amino-3-methylpentanoyl)amino]-2-methylbutanoic acid
CID 80540178
2-(benzylamino)-4-(methoxycarbonylamino)butanoic acid;hydrochloride
CID 146216460
4-(2-aminobutanoylamino)-2-methylbutanoic acid
CID 80539879
4-[(3,5-dimethoxybenzoyl)amino]-2-methylbutanoic acid
CID 80539032
5-methoxy-2-methyl-5-oxopentanoic acid
CID 13192897
4-(ethylamino)-2-methylbutanoic acid
CID 54099328
2-methyl-4-[[3-(methylamino)-3-oxopropyl]carbamoylamino]butanoic acid
CID 80541843
2-amino-6-(methoxycarbonylamino)hexanoic acid
CID 10899722

Frequently Asked Questions

What is the IUPAC name of 4-(methoxycarbonylamino)-2-methylbutanoic acid?
The IUPAC name of 4-(methoxycarbonylamino)-2-methylbutanoic acid (CID 80540364) is 4-(methoxycarbonylamino)-2-methylbutanoic acid.
What is the SMILES notation for 4-(methoxycarbonylamino)-2-methylbutanoic acid?
The canonical SMILES for 4-(methoxycarbonylamino)-2-methylbutanoic acid is COC(=O)NCCC(C)C(=O)O.
What is the InChIKey of 4-(methoxycarbonylamino)-2-methylbutanoic acid?
The InChIKey is CMOZDFFCTJCIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4/c1-5(6(9)10)3-4-8-7(11)12-2/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10).
What are the key properties of 4-(methoxycarbonylamino)-2-methylbutanoic acid?
4-(methoxycarbonylamino)-2-methylbutanoic acid has a molecular weight of 175.18 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxycarbonylamino)-2-methylbutanoic acid is sourced from PubChem (CID 80540364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).