(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C9H18N2O4 — CID 7019666

IUPAC(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCN)C(=O)O
InChIInChI=1S/C9H18N2O4/c1-9(2,3)15-8(14)11-6(4-5-10)7(12)13/h6H,4-5,10H2,1-3H3,(H,11,14)(H,12,13)/t6-/m0/s1
InChIKeyMDCPCLPRWLKUIQ-LURJTMIESA-N
MW218.25 g/mol
LogP0.31
Rot. Bonds4

About (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 7019666) has the molecular formula C9H18N2O4 and a molecular weight of 218.25 g/mol. Its IUPAC name is (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID7019666
Molecular FormulaC9H18N2O4
Molecular Weight218.25 g/mol
Exact Mass218.13
IUPAC Name(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCN)C(=O)O
InChIInChI=1S/C9H18N2O4/c1-9(2,3)15-8(14)11-6(4-5-10)7(12)13/h6H,4-5,10H2,1-3H3,(H,11,14)(H,12,13)/t6-/m0/s1
InChIKeyMDCPCLPRWLKUIQ-LURJTMIESA-N
XLogP0.31
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 7019666) is (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)N[C@@H](CCN)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is MDCPCLPRWLKUIQ-LURJTMIESA-N. The full InChI is InChI=1S/C9H18N2O4/c1-9(2,3)15-8(14)11-6(4-5-10)7(12)13/h6H,4-5,10H2,1-3H3,(H,11,14)(H,12,13)/t6-/m0/s1.
What are the key properties of (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 218.25 g/mol, XLogP of 0.31, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 7019666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).