(2R)-2-[3-(cyclopropylamino)propylcarbamoylamino]hexanedioic acid

C13H23N3O5 — CID 107838733

IUPAC(2R)-2-[3-(cyclopropylamino)propylcarbamoylamino]hexanedioic acid
SMILESO=C(O)CCC[C@@H](NC(=O)NCCCNC1CC1)C(=O)O
InChIInChI=1S/C13H23N3O5/c17-11(18)4-1-3-10(12(19)20)16-13(21)15-8-2-7-14-9-5-6-9/h9-10,14H,1-8H2,(H,17,18)(H,19,20)(H2,15,16,21)/t10-/m1/s1
InChIKeyRDFLHRFPJYLESA-SNVBAGLBSA-N
MW301.34 g/mol
LogP0.14
Rot. Bonds11

About (2R)-2-[3-(cyclopropylamino)propylcarbamoylamino]hexanedioic acid

(2R)-2-[3-(cyclopropylamino)propylcarbamoylamino]hexanedioic acid (PubChem CID 107838733) has the molecular formula C13H23N3O5 and a molecular weight of 301.34 g/mol. Its IUPAC name is (2R)-2-[3-(cyclopropylamino)propylcarbamoylamino]hexanedioic acid.

Molecular Properties

Compound Name(2R)-2-[3-(cyclopropylamino)propylcarbamoylamino]hexanedioic acid
PubChem CID107838733
Molecular FormulaC13H23N3O5
Molecular Weight301.34 g/mol
Exact Mass301.16
IUPAC Name(2R)-2-[3-(cyclopropylamino)propylcarbamoylamino]hexanedioic acid
SMILESO=C(O)CCC[C@@H](NC(=O)NCCCNC1CC1)C(=O)O
InChIInChI=1S/C13H23N3O5/c17-11(18)4-1-3-10(12(19)20)16-13(21)15-8-2-7-14-9-5-6-9/h9-10,14H,1-8H2,(H,17,18)(H,19,20)(H2,15,16,21)/t10-/m1/s1
InChIKeyRDFLHRFPJYLESA-SNVBAGLBSA-N
XLogP0.14
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 50.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(cyclopropylamino)propylcarbamoylamino]hexanoic acid
CID 61404756
(2R)-2-[3-(cyclopropylamino)propylcarbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107826543
(2R)-2-(2-cyclopropylethylcarbamoylamino)hexanedioic acid
CID 107840303
(2R)-2-(pent-4-ynylcarbamoylamino)hexanedioic acid
CID 106222858
(2R)-2-(4-methylsulfanylbutylcarbamoylamino)hexanedioic acid
CID 107841137
(2R)-2-(cycloheptylcarbamoylamino)hexanedioic acid
CID 107838293
(2S)-2-[3-(cyclopropylamino)propylcarbamoylamino]-3-methylbutanoic acid
CID 61408013
(2R)-2-(dicyclopropylmethylcarbamoylamino)hexanedioic acid
CID 107839000
(2S)-6-amino-2-(3-carboxypropylcarbamoylamino)hexanoic acid;carbon dioxide
CID 157420455
4-[3-(cyclopropylamino)propylcarbamoylamino]-4-methylpentanoic acid
CID 62050385
(2R)-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)hexanedioic acid
CID 106431171
(2S)-2-[2-(cyclopropanecarbonylamino)ethylcarbamoylamino]pentanedioic acid
CID 104865051

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(cyclopropylamino)propylcarbamoylamino]hexanedioic acid?
The IUPAC name of (2R)-2-[3-(cyclopropylamino)propylcarbamoylamino]hexanedioic acid (CID 107838733) is (2R)-2-[3-(cyclopropylamino)propylcarbamoylamino]hexanedioic acid.
What is the SMILES notation for (2R)-2-[3-(cyclopropylamino)propylcarbamoylamino]hexanedioic acid?
The canonical SMILES for (2R)-2-[3-(cyclopropylamino)propylcarbamoylamino]hexanedioic acid is O=C(O)CCC[C@@H](NC(=O)NCCCNC1CC1)C(=O)O.
What is the InChIKey of (2R)-2-[3-(cyclopropylamino)propylcarbamoylamino]hexanedioic acid?
The InChIKey is RDFLHRFPJYLESA-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H23N3O5/c17-11(18)4-1-3-10(12(19)20)16-13(21)15-8-2-7-14-9-5-6-9/h9-10,14H,1-8H2,(H,17,18)(H,19,20)(H2,15,16,21)/t10-/m1/s1.
What are the key properties of (2R)-2-[3-(cyclopropylamino)propylcarbamoylamino]hexanedioic acid?
(2R)-2-[3-(cyclopropylamino)propylcarbamoylamino]hexanedioic acid has a molecular weight of 301.34 g/mol, XLogP of 0.14, 11 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(cyclopropylamino)propylcarbamoylamino]hexanedioic acid is sourced from PubChem (CID 107838733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).