(2S)-2-[(2-azaniumylacetyl)amino]-3-methylbutanoate

C7H14N2O3 — CID 6994979

IUPAC(2S)-2-[(2-azaniumylacetyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)C[NH3+])C(=O)[O-]
InChIInChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1
InChIKeySTKYPAFSDFAEPH-LURJTMIESA-N
MW174.20 g/mol
LogP-2.88
Rot. Bonds4

About (2S)-2-[(2-azaniumylacetyl)amino]-3-methylbutanoate

(2S)-2-[(2-azaniumylacetyl)amino]-3-methylbutanoate (PubChem CID 6994979) has the molecular formula C7H14N2O3 and a molecular weight of 174.20 g/mol. Its IUPAC name is (2S)-2-[(2-azaniumylacetyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name(2S)-2-[(2-azaniumylacetyl)amino]-3-methylbutanoate
PubChem CID6994979
Molecular FormulaC7H14N2O3
Molecular Weight174.20 g/mol
Exact Mass174.10
IUPAC Name(2S)-2-[(2-azaniumylacetyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)C[NH3+])C(=O)[O-]
InChIInChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1
InChIKeySTKYPAFSDFAEPH-LURJTMIESA-N
XLogP-2.88
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 5-2.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-azaniumylacetyl)amino]-3-methylbutanoate?
The IUPAC name of (2S)-2-[(2-azaniumylacetyl)amino]-3-methylbutanoate (CID 6994979) is (2S)-2-[(2-azaniumylacetyl)amino]-3-methylbutanoate.
What is the SMILES notation for (2S)-2-[(2-azaniumylacetyl)amino]-3-methylbutanoate?
The canonical SMILES for (2S)-2-[(2-azaniumylacetyl)amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)C[NH3+])C(=O)[O-].
What is the InChIKey of (2S)-2-[(2-azaniumylacetyl)amino]-3-methylbutanoate?
The InChIKey is STKYPAFSDFAEPH-LURJTMIESA-N. The full InChI is InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1.
What are the key properties of (2S)-2-[(2-azaniumylacetyl)amino]-3-methylbutanoate?
(2S)-2-[(2-azaniumylacetyl)amino]-3-methylbutanoate has a molecular weight of 174.20 g/mol, XLogP of -2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-azaniumylacetyl)amino]-3-methylbutanoate is sourced from PubChem (CID 6994979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).