(2S)-3-cyclopropyl-2-[3-(dimethylamino)propylcarbamoylamino]propanoic acid

C12H23N3O3 — CID 112734882

IUPAC(2S)-3-cyclopropyl-2-[3-(dimethylamino)propylcarbamoylamino]propanoic acid
SMILESCN(C)CCCNC(=O)N[C@@H](CC1CC1)C(=O)O
InChIInChI=1S/C12H23N3O3/c1-15(2)7-3-6-13-12(18)14-10(11(16)17)8-9-4-5-9/h9-10H,3-8H2,1-2H3,(H,16,17)(H2,13,14,18)/t10-/m0/s1
InChIKeyDHJLDNJOMOKTAK-JTQLQIEISA-N
MW257.33 g/mol
LogP0.49
Rot. Bonds8

About (2S)-3-cyclopropyl-2-[3-(dimethylamino)propylcarbamoylamino]propanoic acid

(2S)-3-cyclopropyl-2-[3-(dimethylamino)propylcarbamoylamino]propanoic acid (PubChem CID 112734882) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is (2S)-3-cyclopropyl-2-[3-(dimethylamino)propylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-cyclopropyl-2-[3-(dimethylamino)propylcarbamoylamino]propanoic acid
PubChem CID112734882
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name(2S)-3-cyclopropyl-2-[3-(dimethylamino)propylcarbamoylamino]propanoic acid
SMILESCN(C)CCCNC(=O)N[C@@H](CC1CC1)C(=O)O
InChIInChI=1S/C12H23N3O3/c1-15(2)7-3-6-13-12(18)14-10(11(16)17)8-9-4-5-9/h9-10H,3-8H2,1-2H3,(H,16,17)(H2,13,14,18)/t10-/m0/s1
InChIKeyDHJLDNJOMOKTAK-JTQLQIEISA-N
XLogP0.49
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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
(2R)-2-[3-(dimethylamino)propylcarbamoylamino]-3-hydroxypropanoic acid
CID 80757649
2-cyclopropyl-2-[4-(dimethylamino)butylcarbamoylamino]acetic acid
CID 55107728
(2R)-2-[4-(dimethylamino)butylcarbamoylamino]pentanoic acid
CID 107566736
2-[3-(dimethylamino)propylcarbamoylamino]-5-methoxypentanoic acid
CID 81085258
2-cyclopropyl-2-[2-(dimethylamino)ethylcarbamoylamino]acetic acid
CID 62695644
(2S)-2-[4-(dimethylamino)butylcarbamoylamino]propanoic acid
CID 78979186
(2R)-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid
CID 106039191
2-[3-(cyclopropylmethoxy)propylcarbamoylamino]butanoic acid
CID 103994493
3-cyclopropyl-2-[(3-methoxy-2-methylpropyl)carbamoylamino]propanoic acid
CID 112735106
2-[3-(diethylamino)propylcarbamoylamino]butanoic acid
CID 61189654
3-cyclopropyl-2-(2-pyrazol-1-ylethylcarbamoylamino)propanoic acid
CID 114188996

Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclopropyl-2-[3-(dimethylamino)propylcarbamoylamino]propanoic acid?
The IUPAC name of (2S)-3-cyclopropyl-2-[3-(dimethylamino)propylcarbamoylamino]propanoic acid (CID 112734882) is (2S)-3-cyclopropyl-2-[3-(dimethylamino)propylcarbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-3-cyclopropyl-2-[3-(dimethylamino)propylcarbamoylamino]propanoic acid?
The canonical SMILES for (2S)-3-cyclopropyl-2-[3-(dimethylamino)propylcarbamoylamino]propanoic acid is CN(C)CCCNC(=O)N[C@@H](CC1CC1)C(=O)O.
What is the InChIKey of (2S)-3-cyclopropyl-2-[3-(dimethylamino)propylcarbamoylamino]propanoic acid?
The InChIKey is DHJLDNJOMOKTAK-JTQLQIEISA-N. The full InChI is InChI=1S/C12H23N3O3/c1-15(2)7-3-6-13-12(18)14-10(11(16)17)8-9-4-5-9/h9-10H,3-8H2,1-2H3,(H,16,17)(H2,13,14,18)/t10-/m0/s1.
What are the key properties of (2S)-3-cyclopropyl-2-[3-(dimethylamino)propylcarbamoylamino]propanoic acid?
(2S)-3-cyclopropyl-2-[3-(dimethylamino)propylcarbamoylamino]propanoic acid has a molecular weight of 257.33 g/mol, XLogP of 0.49, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclopropyl-2-[3-(dimethylamino)propylcarbamoylamino]propanoic acid is sourced from PubChem (CID 112734882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).