ethyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-hydroxypropanoate

C9H18N2O4 — CID 59740172

IUPACethyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-hydroxypropanoate
SMILESCCOC(=O)[C@H](CO)NC(=O)C(C)(C)N
InChIInChI=1S/C9H18N2O4/c1-4-15-7(13)6(5-12)11-8(14)9(2,3)10/h6,12H,4-5,10H2,1-3H3,(H,11,14)/t6-/m0/s1
InChIKeyVYJBZZSYNISBBX-LURJTMIESA-N
MW218.25 g/mol
LogP-1.24
Rot. Bonds5

About ethyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-hydroxypropanoate

ethyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-hydroxypropanoate (PubChem CID 59740172) has the molecular formula C9H18N2O4 and a molecular weight of 218.25 g/mol. Its IUPAC name is ethyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-hydroxypropanoate
PubChem CID59740172
Molecular FormulaC9H18N2O4
Molecular Weight218.25 g/mol
Exact Mass218.13
IUPAC Nameethyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-hydroxypropanoate
SMILESCCOC(=O)[C@H](CO)NC(=O)C(C)(C)N
InChIInChI=1S/C9H18N2O4/c1-4-15-7(13)6(5-12)11-8(14)9(2,3)10/h6,12H,4-5,10H2,1-3H3,(H,11,14)/t6-/m0/s1
InChIKeyVYJBZZSYNISBBX-LURJTMIESA-N
XLogP-1.24
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-1.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 58448718
ethyl 2-[(2-amino-2-methylpropanoyl)amino]propanoate
CID 61498902
ethyl 2-acetamido-3-hydroxypropanoate
CID 14420231
ethyl (2S)-3-hydroxy-2-(2-methylpropanoylamino)propanoate
CID 59016112
ethyl 2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoate;hydrochloride
CID 156620479
2-[(2-amino-2-methylpentanoyl)amino]-3-hydroxypropanoic acid
CID 61157022
2-amino-N-(1-hydroxy-3-methylbutan-2-yl)-2-methylpropanamide
CID 79249834
ethyl 2-amino-5-[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)amino]-5-oxopentanoate
CID 72570963
ethyl 2-(2,2-dimethylpropanoylamino)pent-4-ynoate
CID 12071981
ethyl (2R)-2-[[1-[[(2R)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]carbamoyl]cyclobutanecarbonyl]amino]-3-hydroxypropanoate
CID 90449537
methyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]-4-methylpentanoate
CID 103954730
ethyl 3-hydroxy-2-(2-methylpropylamino)propanoate
CID 104711257

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-hydroxypropanoate?
The IUPAC name of ethyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-hydroxypropanoate (CID 59740172) is ethyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-hydroxypropanoate.
What is the SMILES notation for ethyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-hydroxypropanoate?
The canonical SMILES for ethyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-hydroxypropanoate is CCOC(=O)[C@H](CO)NC(=O)C(C)(C)N.
What is the InChIKey of ethyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-hydroxypropanoate?
The InChIKey is VYJBZZSYNISBBX-LURJTMIESA-N. The full InChI is InChI=1S/C9H18N2O4/c1-4-15-7(13)6(5-12)11-8(14)9(2,3)10/h6,12H,4-5,10H2,1-3H3,(H,11,14)/t6-/m0/s1.
What are the key properties of ethyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-hydroxypropanoate?
ethyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-hydroxypropanoate has a molecular weight of 218.25 g/mol, XLogP of -1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-hydroxypropanoate is sourced from PubChem (CID 59740172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).