(2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-methylbutanoate

C8H16N2O4 — CID 7020158

IUPAC(2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)[C@@H]([NH3+])CO)C(=O)[O-]
InChIInChI=1S/C8H16N2O4/c1-4(2)6(8(13)14)10-7(12)5(9)3-11/h4-6,11H,3,9H2,1-2H3,(H,10,12)(H,13,14)/t5-,6-/m0/s1
InChIKeyILVGMCVCQBJPSH-WDSKDSINSA-N
MW204.23 g/mol
LogP-3.52
Rot. Bonds5

About (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-methylbutanoate

(2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-methylbutanoate (PubChem CID 7020158) has the molecular formula C8H16N2O4 and a molecular weight of 204.23 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-methylbutanoate
PubChem CID7020158
Molecular FormulaC8H16N2O4
Molecular Weight204.23 g/mol
Exact Mass204.11
IUPAC Name(2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)[C@@H]([NH3+])CO)C(=O)[O-]
InChIInChI=1S/C8H16N2O4/c1-4(2)6(8(13)14)10-7(12)5(9)3-11/h4-6,11H,3,9H2,1-2H3,(H,10,12)(H,13,14)/t5-,6-/m0/s1
InChIKeyILVGMCVCQBJPSH-WDSKDSINSA-N
XLogP-3.52
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 5-3.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-methylbutanoate?
The IUPAC name of (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-methylbutanoate (CID 7020158) is (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-methylbutanoate?
The canonical SMILES for (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)[C@@H]([NH3+])CO)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-methylbutanoate?
The InChIKey is ILVGMCVCQBJPSH-WDSKDSINSA-N. The full InChI is InChI=1S/C8H16N2O4/c1-4(2)6(8(13)14)10-7(12)5(9)3-11/h4-6,11H,3,9H2,1-2H3,(H,10,12)(H,13,14)/t5-,6-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-methylbutanoate?
(2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-methylbutanoate has a molecular weight of 204.23 g/mol, XLogP of -3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 7020158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).