(2S)-3-[3-(ethylamino)propanoylamino]-2-hydroxypropanoic acid

C8H16N2O4 — CID 107835994

IUPAC(2S)-3-[3-(ethylamino)propanoylamino]-2-hydroxypropanoic acid
SMILESCCNCCC(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C8H16N2O4/c1-2-9-4-3-7(12)10-5-6(11)8(13)14/h6,9,11H,2-5H2,1H3,(H,10,12)(H,13,14)/t6-/m0/s1
InChIKeyQSPAKAZCSWHZMX-LURJTMIESA-N
MW204.23 g/mol
LogP-1.45
Rot. Bonds7

About (2S)-3-[3-(ethylamino)propanoylamino]-2-hydroxypropanoic acid

(2S)-3-[3-(ethylamino)propanoylamino]-2-hydroxypropanoic acid (PubChem CID 107835994) has the molecular formula C8H16N2O4 and a molecular weight of 204.23 g/mol. Its IUPAC name is (2S)-3-[3-(ethylamino)propanoylamino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-(ethylamino)propanoylamino]-2-hydroxypropanoic acid
PubChem CID107835994
Molecular FormulaC8H16N2O4
Molecular Weight204.23 g/mol
Exact Mass204.11
IUPAC Name(2S)-3-[3-(ethylamino)propanoylamino]-2-hydroxypropanoic acid
SMILESCCNCCC(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C8H16N2O4/c1-2-9-4-3-7(12)10-5-6(11)8(13)14/h6,9,11H,2-5H2,1H3,(H,10,12)(H,13,14)/t6-/m0/s1
InChIKeyQSPAKAZCSWHZMX-LURJTMIESA-N
XLogP-1.45
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 5-1.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-(ethylamino)propanoylamino]-2-methylpropanoic acid
CID 62836532
(2S)-3-[[2-(ethylamino)acetyl]amino]-2-hydroxypropanoic acid
CID 107835951
3-(ethylamino)-N-(2-methylpropyl)propanamide
CID 62832271
N-(2,2-diethoxyethyl)-3-(ethylamino)propanamide
CID 79547706
2-hydroxy-3-[[3-(methylamino)-3-oxopropyl]carbamoylamino]propanoic acid
CID 66165318
4-[3-(ethylamino)propanoylamino]butanoic acid
CID 62835343
4-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]-2-hydroxybutanoic acid
CID 107840927
(2S,3R)-2-[3-(ethylamino)propanoylamino]-3-hydroxybutanoic acid
CID 104965396
3-(ethylamino)-N-(2-ethylhexyl)propanamide
CID 62834599
(2S)-3-[(2-ethoxyacetyl)amino]-2-hydroxypropanoic acid
CID 107833755
3-(ethylamino)-N-(2-piperidin-1-ylpropyl)propanamide
CID 62836646
(2S)-2-hydroxy-4-[[3-(2-methylpropylamino)-3-oxopropyl]carbamoylamino]butanoic acid
CID 107840936

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-(ethylamino)propanoylamino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[3-(ethylamino)propanoylamino]-2-hydroxypropanoic acid (CID 107835994) is (2S)-3-[3-(ethylamino)propanoylamino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[3-(ethylamino)propanoylamino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[3-(ethylamino)propanoylamino]-2-hydroxypropanoic acid is CCNCCC(=O)NC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-3-[3-(ethylamino)propanoylamino]-2-hydroxypropanoic acid?
The InChIKey is QSPAKAZCSWHZMX-LURJTMIESA-N. The full InChI is InChI=1S/C8H16N2O4/c1-2-9-4-3-7(12)10-5-6(11)8(13)14/h6,9,11H,2-5H2,1H3,(H,10,12)(H,13,14)/t6-/m0/s1.
What are the key properties of (2S)-3-[3-(ethylamino)propanoylamino]-2-hydroxypropanoic acid?
(2S)-3-[3-(ethylamino)propanoylamino]-2-hydroxypropanoic acid has a molecular weight of 204.23 g/mol, XLogP of -1.45, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-(ethylamino)propanoylamino]-2-hydroxypropanoic acid is sourced from PubChem (CID 107835994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).