2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]acetate

C7H14N2O3 — CID 6993110

IUPAC2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]acetate
SMILESCC(C)[C@H]([NH3+])C(=O)NCC(=O)[O-]
InChIInChI=1S/C7H14N2O3/c1-4(2)6(8)7(12)9-3-5(10)11/h4,6H,3,8H2,1-2H3,(H,9,12)(H,10,11)/t6-/m0/s1
InChIKeyIOUPEELXVYPCPG-LURJTMIESA-N
MW174.20 g/mol
LogP-2.88
Rot. Bonds4

About 2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]acetate

2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]acetate (PubChem CID 6993110) has the molecular formula C7H14N2O3 and a molecular weight of 174.20 g/mol. Its IUPAC name is 2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]acetate.

Molecular Properties

Compound Name2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]acetate
PubChem CID6993110
Molecular FormulaC7H14N2O3
Molecular Weight174.20 g/mol
Exact Mass174.10
IUPAC Name2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]acetate
SMILESCC(C)[C@H]([NH3+])C(=O)NCC(=O)[O-]
InChIInChI=1S/C7H14N2O3/c1-4(2)6(8)7(12)9-3-5(10)11/h4,6H,3,8H2,1-2H3,(H,9,12)(H,10,11)/t6-/m0/s1
InChIKeyIOUPEELXVYPCPG-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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Related Compounds

2-Methylbutyrylglycine
CID 193872
L-Alanyl-L-alanine
CID 5484352
L-Leucyl-L-alanine
CID 81721
Ala-Val
CID 96799
D-Alanyl-D-Alanine
CID 5460362
N-Isovaleroylglycine
CID 546304
(2R)-2-{[(2R)-2-ammoniopropanoyl]amino}propanoate
CID 6992112
Ala-Gly
CID 6998029
Val-Ala
CID 6992638
N-Acetyl-L-valine
CID 66789
(2S)-2-[(2-azaniumylacetyl)amino]-4-methylpentanoate
CID 1548899
L-Valyl-L-valine
CID 107475

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]acetate?
The IUPAC name of 2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]acetate (CID 6993110) is 2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]acetate.
What is the SMILES notation for 2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]acetate?
The canonical SMILES for 2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]acetate is CC(C)[C@H]([NH3+])C(=O)NCC(=O)[O-].
What is the InChIKey of 2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]acetate?
The InChIKey is IOUPEELXVYPCPG-LURJTMIESA-N. The full InChI is InChI=1S/C7H14N2O3/c1-4(2)6(8)7(12)9-3-5(10)11/h4,6H,3,8H2,1-2H3,(H,9,12)(H,10,11)/t6-/m0/s1.
What are the key properties of 2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]acetate?
2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]acetate 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 2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]acetate is sourced from PubChem (CID 6993110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).