[[(2S)-2-amino-3-(dimethylamino)propanoyl]amino] propanoate

C8H17N3O3 — CID 174817609

IUPAC[[(2S)-2-amino-3-(dimethylamino)propanoyl]amino] propanoate
SMILESCCC(=O)ONC(=O)[C@@H](N)CN(C)C
InChIInChI=1S/C8H17N3O3/c1-4-7(12)14-10-8(13)6(9)5-11(2)3/h6H,4-5,9H2,1-3H3,(H,10,13)/t6-/m0/s1
InChIKeyPFALFBVFWBFHFC-LURJTMIESA-N
MW203.24 g/mol
LogP-1.14
Rot. Bonds4

About [[(2S)-2-amino-3-(dimethylamino)propanoyl]amino] propanoate

[[(2S)-2-amino-3-(dimethylamino)propanoyl]amino] propanoate (PubChem CID 174817609) has the molecular formula C8H17N3O3 and a molecular weight of 203.24 g/mol. Its IUPAC name is [[(2S)-2-amino-3-(dimethylamino)propanoyl]amino] propanoate.

Molecular Properties

Compound Name[[(2S)-2-amino-3-(dimethylamino)propanoyl]amino] propanoate
PubChem CID174817609
Molecular FormulaC8H17N3O3
Molecular Weight203.24 g/mol
Exact Mass203.13
IUPAC Name[[(2S)-2-amino-3-(dimethylamino)propanoyl]amino] propanoate
SMILESCCC(=O)ONC(=O)[C@@H](N)CN(C)C
InChIInChI=1S/C8H17N3O3/c1-4-7(12)14-10-8(13)6(9)5-11(2)3/h6H,4-5,9H2,1-3H3,(H,10,13)/t6-/m0/s1
InChIKeyPFALFBVFWBFHFC-LURJTMIESA-N
XLogP-1.14
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 5-1.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-hydroxypropanoyl]amino] propanoate
CID 176961692
2-amino-3-(dimethylamino)-N-(2,2,2-trifluoroethyl)propanamide;hydrochloride
CID 90238662
(2S)-2-amino-3-(dimethylamino)propanoic acid;hydrate;dihydrochloride
CID 90471472
(prop-1-en-2-ylamino) propanoate
CID 57193180
(2R)-2-amino-N-[1-(dimethylamino)propan-2-yl]butanamide
CID 82945905
2-amino-N-[1-(dimethylamino)propan-2-yl]-4-methoxybutanamide
CID 82945682
disodium;hydride;(propanoyloxyamino) propanoate
CID 175458235
2-amino-N-ethoxypentanamide
CID 64974803
(2R)-2-amino-N-[1-(dimethylamino)-3-methylbutan-2-yl]pentanamide
CID 103813848
ethyl 2-[1-(dimethylamino)propan-2-ylamino]acetate
CID 82938567
3-amino-4-(ethoxyamino)-4-oxobutanoic acid
CID 64974788

Frequently Asked Questions

What is the IUPAC name of [[(2S)-2-amino-3-(dimethylamino)propanoyl]amino] propanoate?
The IUPAC name of [[(2S)-2-amino-3-(dimethylamino)propanoyl]amino] propanoate (CID 174817609) is [[(2S)-2-amino-3-(dimethylamino)propanoyl]amino] propanoate.
What is the SMILES notation for [[(2S)-2-amino-3-(dimethylamino)propanoyl]amino] propanoate?
The canonical SMILES for [[(2S)-2-amino-3-(dimethylamino)propanoyl]amino] propanoate is CCC(=O)ONC(=O)[C@@H](N)CN(C)C.
What is the InChIKey of [[(2S)-2-amino-3-(dimethylamino)propanoyl]amino] propanoate?
The InChIKey is PFALFBVFWBFHFC-LURJTMIESA-N. The full InChI is InChI=1S/C8H17N3O3/c1-4-7(12)14-10-8(13)6(9)5-11(2)3/h6H,4-5,9H2,1-3H3,(H,10,13)/t6-/m0/s1.
What are the key properties of [[(2S)-2-amino-3-(dimethylamino)propanoyl]amino] propanoate?
[[(2S)-2-amino-3-(dimethylamino)propanoyl]amino] propanoate has a molecular weight of 203.24 g/mol, XLogP of -1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-2-amino-3-(dimethylamino)propanoyl]amino] propanoate is sourced from PubChem (CID 174817609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).