(2S)-2-[ethoxycarbonyl(methyl)amino]propanoic acid

C7H13NO4 — CID 54058984

IUPAC(2S)-2-[ethoxycarbonyl(methyl)amino]propanoic acid
SMILESCCOC(=O)N(C)[C@@H](C)C(=O)O
InChIInChI=1S/C7H13NO4/c1-4-12-7(11)8(3)5(2)6(9)10/h5H,4H2,1-3H3,(H,9,10)/t5-/m0/s1
InChIKeyLYHKULIBZGFWDB-YFKPBYRVSA-N
MW175.18 g/mol
LogP0.55
Rot. Bonds3

About (2S)-2-[ethoxycarbonyl(methyl)amino]propanoic acid

(2S)-2-[ethoxycarbonyl(methyl)amino]propanoic acid (PubChem CID 54058984) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is (2S)-2-[ethoxycarbonyl(methyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[ethoxycarbonyl(methyl)amino]propanoic acid
PubChem CID54058984
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name(2S)-2-[ethoxycarbonyl(methyl)amino]propanoic acid
SMILESCCOC(=O)N(C)[C@@H](C)C(=O)O
InChIInChI=1S/C7H13NO4/c1-4-12-7(11)8(3)5(2)6(9)10/h5H,4H2,1-3H3,(H,9,10)/t5-/m0/s1
InChIKeyLYHKULIBZGFWDB-YFKPBYRVSA-N
XLogP0.55
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(((Tert-butoxy)carbonyl)(methyl)amino)propanoic acid
CID 4436857
(2S)-2-(((tert-butoxy)carbonyl)(methyl)amino)propanoic acid
CID 7009590
2-[(Methoxycarbonyl)(methyl)amino]-2-methylpropanoic acid
CID 54312807
N-(Ethoxycarbonyl)alanine
CID 10558934
(2S)-2-(2-oxo-1,3-oxazinan-3-yl)propanoic acid
CID 83816433
N-formyl methylalanine
CID 45087478
Acetyl acetyl alanine
CID 129678491
N-(tert-Butoxycarbonyl)-N-methyl-D-alanine
CID 16211306
2-(Propoxycarbonylamino)propanoic acid
CID 139616437
2-[Methyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid
CID 62627302
Alanine, N-methyl-N-ethoxycarbonyl-, ethyl ester
CID 91714254
Alanine, N-methyl-n-propoxycarbonyl-, ethyl ester
CID 91718690

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[ethoxycarbonyl(methyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[ethoxycarbonyl(methyl)amino]propanoic acid (CID 54058984) is (2S)-2-[ethoxycarbonyl(methyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[ethoxycarbonyl(methyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[ethoxycarbonyl(methyl)amino]propanoic acid is CCOC(=O)N(C)[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[ethoxycarbonyl(methyl)amino]propanoic acid?
The InChIKey is LYHKULIBZGFWDB-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H13NO4/c1-4-12-7(11)8(3)5(2)6(9)10/h5H,4H2,1-3H3,(H,9,10)/t5-/m0/s1.
What are the key properties of (2S)-2-[ethoxycarbonyl(methyl)amino]propanoic acid?
(2S)-2-[ethoxycarbonyl(methyl)amino]propanoic acid has a molecular weight of 175.18 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[ethoxycarbonyl(methyl)amino]propanoic acid is sourced from PubChem (CID 54058984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).