[[(2S)-2-hydroxypropanoyl]amino] propanoate

C6H11NO4 — CID 176961692

IUPAC[[(2S)-2-hydroxypropanoyl]amino] propanoate
SMILESCCC(=O)ONC(=O)[C@H](C)O
InChIInChI=1S/C6H11NO4/c1-3-5(9)11-7-6(10)4(2)8/h4,8H,3H2,1-2H3,(H,7,10)/t4-/m0/s1
InChIKeyAOSBMDAGKOZLPV-BYPYZUCNSA-N
MW161.16 g/mol
LogP-0.65
Rot. Bonds2

About [[(2S)-2-hydroxypropanoyl]amino] propanoate

[[(2S)-2-hydroxypropanoyl]amino] propanoate (PubChem CID 176961692) has the molecular formula C6H11NO4 and a molecular weight of 161.16 g/mol. Its IUPAC name is [[(2S)-2-hydroxypropanoyl]amino] propanoate.

Molecular Properties

Compound Name[[(2S)-2-hydroxypropanoyl]amino] propanoate
PubChem CID176961692
Molecular FormulaC6H11NO4
Molecular Weight161.16 g/mol
Exact Mass161.07
IUPAC Name[[(2S)-2-hydroxypropanoyl]amino] propanoate
SMILESCCC(=O)ONC(=O)[C@H](C)O
InChIInChI=1S/C6H11NO4/c1-3-5(9)11-7-6(10)4(2)8/h4,8H,3H2,1-2H3,(H,7,10)/t4-/m0/s1
InChIKeyAOSBMDAGKOZLPV-BYPYZUCNSA-N
XLogP-0.65
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-aminopropanoylamino) propanoate
CID 146291069
[[(2S)-2-amino-3-(dimethylamino)propanoyl]amino] propanoate
CID 174817609
2-hydroxy-N-(2-hydroxyethoxy)propanamide
CID 130684624
(prop-1-en-2-ylamino) propanoate
CID 57193180
2-hydroxy-N-propanoylpropanamide
CID 143049250
disodium;hydride;(propanoyloxyamino) propanoate
CID 175458235
(2R)-N-(2,2-difluoroethoxy)-2-hydroxypropanamide
CID 131206655
3-(2-ethylbutanoylamino)oxy-3-oxopropanoic acid
CID 53423618
[(2-methylpropan-2-yl)oxycarbonylamino] propanoate;hydrochloride
CID 23087927
butane-2,3-diol;pentyl propanoate
CID 21327819
(3-hydroxy-2-methylbutyl) propanoate
CID 54448518
methyl 2-[[(2S)-2-hydroxypropanoyl]amino]acetate
CID 11041006

Frequently Asked Questions

What is the IUPAC name of [[(2S)-2-hydroxypropanoyl]amino] propanoate?
The IUPAC name of [[(2S)-2-hydroxypropanoyl]amino] propanoate (CID 176961692) is [[(2S)-2-hydroxypropanoyl]amino] propanoate.
What is the SMILES notation for [[(2S)-2-hydroxypropanoyl]amino] propanoate?
The canonical SMILES for [[(2S)-2-hydroxypropanoyl]amino] propanoate is CCC(=O)ONC(=O)[C@H](C)O.
What is the InChIKey of [[(2S)-2-hydroxypropanoyl]amino] propanoate?
The InChIKey is AOSBMDAGKOZLPV-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H11NO4/c1-3-5(9)11-7-6(10)4(2)8/h4,8H,3H2,1-2H3,(H,7,10)/t4-/m0/s1.
What are the key properties of [[(2S)-2-hydroxypropanoyl]amino] propanoate?
[[(2S)-2-hydroxypropanoyl]amino] propanoate has a molecular weight of 161.16 g/mol, XLogP of -0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-2-hydroxypropanoyl]amino] propanoate is sourced from PubChem (CID 176961692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).