(2R)-2-[3-(dimethylamino)propylcarbamoylamino]-3-hydroxypropanoic acid

C9H19N3O4 — CID 80757649

IUPAC(2R)-2-[3-(dimethylamino)propylcarbamoylamino]-3-hydroxypropanoic acid
SMILESCN(C)CCCNC(=O)N[C@H](CO)C(=O)O
InChIInChI=1S/C9H19N3O4/c1-12(2)5-3-4-10-9(16)11-7(6-13)8(14)15/h7,13H,3-6H2,1-2H3,(H,14,15)(H2,10,11,16)/t7-/m1/s1
InChIKeyGQBNEEPCBNJXMX-SSDOTTSWSA-N
MW233.27 g/mol
LogP-1.32
Rot. Bonds7

About (2R)-2-[3-(dimethylamino)propylcarbamoylamino]-3-hydroxypropanoic acid

(2R)-2-[3-(dimethylamino)propylcarbamoylamino]-3-hydroxypropanoic acid (PubChem CID 80757649) has the molecular formula C9H19N3O4 and a molecular weight of 233.27 g/mol. Its IUPAC name is (2R)-2-[3-(dimethylamino)propylcarbamoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-(dimethylamino)propylcarbamoylamino]-3-hydroxypropanoic acid
PubChem CID80757649
Molecular FormulaC9H19N3O4
Molecular Weight233.27 g/mol
Exact Mass233.14
IUPAC Name(2R)-2-[3-(dimethylamino)propylcarbamoylamino]-3-hydroxypropanoic acid
SMILESCN(C)CCCNC(=O)N[C@H](CO)C(=O)O
InChIInChI=1S/C9H19N3O4/c1-12(2)5-3-4-10-9(16)11-7(6-13)8(14)15/h7,13H,3-6H2,1-2H3,(H,14,15)(H2,10,11,16)/t7-/m1/s1
InChIKeyGQBNEEPCBNJXMX-SSDOTTSWSA-N
XLogP-1.32
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 5-1.32
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

(2S)-2-[3-(dimethylamino)propylcarbamoylamino]-3-hydroxypropanoic acid
CID 61190739
(2S)-3-cyclopropyl-2-[3-(dimethylamino)propylcarbamoylamino]propanoic acid
CID 112734882
(2R)-2-[4-(dimethylamino)butylcarbamoylamino]pentanoic acid
CID 107566736
2-[3-(dimethylamino)propylcarbamoylamino]-5-methoxypentanoic acid
CID 81085258
(2S)-4-hydroxy-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid
CID 114139590
(2S)-2-[4-(dimethylamino)butylcarbamoylamino]propanoic acid
CID 78979186
(2R)-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid
CID 106039191
4-methyl-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]pentanoic acid
CID 103995873
(2S)-3-hydroxy-2-(3-methylbutylcarbamoylamino)propanoic acid
CID 61185829
(2S)-4-hydroxy-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]butanoic acid
CID 107827554
3-hydroxy-2-(2-methylsulfonylethylcarbamoylamino)propanoic acid
CID 61206300
1-[3-(dimethylamino)propyl]-3-(hydroxymethyl)urea
CID 19885771

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(dimethylamino)propylcarbamoylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[3-(dimethylamino)propylcarbamoylamino]-3-hydroxypropanoic acid (CID 80757649) is (2R)-2-[3-(dimethylamino)propylcarbamoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-[3-(dimethylamino)propylcarbamoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[3-(dimethylamino)propylcarbamoylamino]-3-hydroxypropanoic acid is CN(C)CCCNC(=O)N[C@H](CO)C(=O)O.
What is the InChIKey of (2R)-2-[3-(dimethylamino)propylcarbamoylamino]-3-hydroxypropanoic acid?
The InChIKey is GQBNEEPCBNJXMX-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H19N3O4/c1-12(2)5-3-4-10-9(16)11-7(6-13)8(14)15/h7,13H,3-6H2,1-2H3,(H,14,15)(H2,10,11,16)/t7-/m1/s1.
What are the key properties of (2R)-2-[3-(dimethylamino)propylcarbamoylamino]-3-hydroxypropanoic acid?
(2R)-2-[3-(dimethylamino)propylcarbamoylamino]-3-hydroxypropanoic acid has a molecular weight of 233.27 g/mol, XLogP of -1.32, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(dimethylamino)propylcarbamoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 80757649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).