(2S)-2-[3-(methylcarbamoylamino)-3-oxopropoxy]propanoic acid

C8H14N2O5 — CID 104876434

IUPAC(2S)-2-[3-(methylcarbamoylamino)-3-oxopropoxy]propanoic acid
SMILESCNC(=O)NC(=O)CCO[C@@H](C)C(=O)O
InChIInChI=1S/C8H14N2O5/c1-5(7(12)13)15-4-3-6(11)10-8(14)9-2/h5H,3-4H2,1-2H3,(H,12,13)(H2,9,10,11,14)/t5-/m0/s1
InChIKeyJPRSQTHMWIHWCM-YFKPBYRVSA-N
MW218.21 g/mol
LogP-0.68
Rot. Bonds5

About (2S)-2-[3-(methylcarbamoylamino)-3-oxopropoxy]propanoic acid

(2S)-2-[3-(methylcarbamoylamino)-3-oxopropoxy]propanoic acid (PubChem CID 104876434) has the molecular formula C8H14N2O5 and a molecular weight of 218.21 g/mol. Its IUPAC name is (2S)-2-[3-(methylcarbamoylamino)-3-oxopropoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(methylcarbamoylamino)-3-oxopropoxy]propanoic acid
PubChem CID104876434
Molecular FormulaC8H14N2O5
Molecular Weight218.21 g/mol
Exact Mass218.09
IUPAC Name(2S)-2-[3-(methylcarbamoylamino)-3-oxopropoxy]propanoic acid
SMILESCNC(=O)NC(=O)CCO[C@@H](C)C(=O)O
InChIInChI=1S/C8H14N2O5/c1-5(7(12)13)15-4-3-6(11)10-8(14)9-2/h5H,3-4H2,1-2H3,(H,12,13)(H2,9,10,11,14)/t5-/m0/s1
InChIKeyJPRSQTHMWIHWCM-YFKPBYRVSA-N
XLogP-0.68
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(3-Methoxy-3-oxopropyl)carbamoylamino]-2-oxoethoxy]acetic acid
CID 61328111
2-[2-(2-Methoxypropylcarbamoylamino)-2-oxoethoxy]acetic acid
CID 102698815
(2R)-2-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]oxypropanoic acid
CID 104875079
(2R)-2-[3-(methylamino)-3-oxopropoxy]propanoic acid
CID 104875215
(2R)-2-[2-oxo-2-(propylcarbamoylamino)ethoxy]propanoic acid
CID 104875284
(2R)-2-[2-(2-methylpropylcarbamoylamino)-2-oxoethoxy]propanoic acid
CID 104875304
(2R)-2-[2-(2-methoxyethylcarbamoylamino)-2-oxoethoxy]propanoic acid
CID 104875368
(2R)-2-[2-(methylcarbamoylamino)-2-oxoethoxy]propanoic acid
CID 104875402
(2R)-2-[2-(butylcarbamoylamino)-2-oxoethoxy]propanoic acid
CID 104875461
(2R)-2-[3-(carbamoylamino)-3-oxopropoxy]propanoic acid
CID 104875488
(2R)-2-[2-(ethylcarbamoylamino)-2-oxoethoxy]propanoic acid
CID 104875546
(2R)-2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxypropanoic acid
CID 104875555

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(methylcarbamoylamino)-3-oxopropoxy]propanoic acid?
The IUPAC name of (2S)-2-[3-(methylcarbamoylamino)-3-oxopropoxy]propanoic acid (CID 104876434) is (2S)-2-[3-(methylcarbamoylamino)-3-oxopropoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[3-(methylcarbamoylamino)-3-oxopropoxy]propanoic acid?
The canonical SMILES for (2S)-2-[3-(methylcarbamoylamino)-3-oxopropoxy]propanoic acid is CNC(=O)NC(=O)CCO[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[3-(methylcarbamoylamino)-3-oxopropoxy]propanoic acid?
The InChIKey is JPRSQTHMWIHWCM-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H14N2O5/c1-5(7(12)13)15-4-3-6(11)10-8(14)9-2/h5H,3-4H2,1-2H3,(H,12,13)(H2,9,10,11,14)/t5-/m0/s1.
What are the key properties of (2S)-2-[3-(methylcarbamoylamino)-3-oxopropoxy]propanoic acid?
(2S)-2-[3-(methylcarbamoylamino)-3-oxopropoxy]propanoic acid has a molecular weight of 218.21 g/mol, XLogP of -0.68, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(methylcarbamoylamino)-3-oxopropoxy]propanoic acid is sourced from PubChem (CID 104876434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).