methyl (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylbutanoate

C10H20N2O4 — CID 14752343

IUPACmethyl (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)C(C)C
InChIInChI=1S/C10H20N2O4/c1-5(2)8(10(15)16-4)12-9(14)7(11)6(3)13/h5-8,13H,11H2,1-4H3,(H,12,14)/t6-,7+,8+/m1/s1
InChIKeyYHGMTSHFNJXKLH-CSMHCCOUSA-N
MW232.28 g/mol
LogP-0.99
Rot. Bonds5

About methyl (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylbutanoate (PubChem CID 14752343) has the molecular formula C10H20N2O4 and a molecular weight of 232.28 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylbutanoate
PubChem CID14752343
Molecular FormulaC10H20N2O4
Molecular Weight232.28 g/mol
Exact Mass232.14
IUPAC Namemethyl (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)C(C)C
InChIInChI=1S/C10H20N2O4/c1-5(2)8(10(15)16-4)12-9(14)7(11)6(3)13/h5-8,13H,11H2,1-4H3,(H,12,14)/t6-,7+,8+/m1/s1
InChIKeyYHGMTSHFNJXKLH-CSMHCCOUSA-N
XLogP-0.99
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 5-0.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylbutanoate (CID 14752343) is methyl (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylbutanoate?
The InChIKey is YHGMTSHFNJXKLH-CSMHCCOUSA-N. The full InChI is InChI=1S/C10H20N2O4/c1-5(2)8(10(15)16-4)12-9(14)7(11)6(3)13/h5-8,13H,11H2,1-4H3,(H,12,14)/t6-,7+,8+/m1/s1.
What are the key properties of methyl (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylbutanoate has a molecular weight of 232.28 g/mol, XLogP of -0.99, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 14752343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).