(2R)-2-[[2-cyanopropyl(ethyl)carbamoyl]amino]hexanedioic acid

C13H21N3O5 — CID 107839191

IUPAC(2R)-2-[[2-cyanopropyl(ethyl)carbamoyl]amino]hexanedioic acid
SMILESCCN(CC(C)C#N)C(=O)N[C@H](CCCC(=O)O)C(=O)O
InChIInChI=1S/C13H21N3O5/c1-3-16(8-9(2)7-14)13(21)15-10(12(19)20)5-4-6-11(17)18/h9-10H,3-6,8H2,1-2H3,(H,15,21)(H,17,18)(H,19,20)/t9?,10-/m1/s1
InChIKeyNPUKIELYGNFGHB-QVDQXJPCSA-N
MW299.33 g/mol
LogP0.89
Rot. Bonds9

About (2R)-2-[[2-cyanopropyl(ethyl)carbamoyl]amino]hexanedioic acid

(2R)-2-[[2-cyanopropyl(ethyl)carbamoyl]amino]hexanedioic acid (PubChem CID 107839191) has the molecular formula C13H21N3O5 and a molecular weight of 299.33 g/mol. Its IUPAC name is (2R)-2-[[2-cyanopropyl(ethyl)carbamoyl]amino]hexanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[2-cyanopropyl(ethyl)carbamoyl]amino]hexanedioic acid
PubChem CID107839191
Molecular FormulaC13H21N3O5
Molecular Weight299.33 g/mol
Exact Mass299.15
IUPAC Name(2R)-2-[[2-cyanopropyl(ethyl)carbamoyl]amino]hexanedioic acid
SMILESCCN(CC(C)C#N)C(=O)N[C@H](CCCC(=O)O)C(=O)O
InChIInChI=1S/C13H21N3O5/c1-3-16(8-9(2)7-14)13(21)15-10(12(19)20)5-4-6-11(17)18/h9-10H,3-6,8H2,1-2H3,(H,15,21)(H,17,18)(H,19,20)/t9?,10-/m1/s1
InChIKeyNPUKIELYGNFGHB-QVDQXJPCSA-N
XLogP0.89
TPSA130.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-2-[[2-cyanopropyl(ethyl)carbamoyl]amino]-3-methylpentanoic acid
CID 54988733
2-[[2-cyanopropyl(ethyl)carbamoyl]amino]-3-methylpentanoic acid
CID 54988435
(2S)-2-[[ethyl(2-methylbutyl)carbamoyl]amino]pentanoic acid
CID 107567246
3-tert-butyl-1-(2-cyanopropyl)-1-ethylurea
CID 55028671
(2R)-2-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]hexanedioic acid
CID 107838523
(2R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanedioic acid
CID 107841576
(2S)-2-(dibutylcarbamoylamino)pentanedioic acid
CID 61185545
5-[[ethyl(prop-2-ynyl)carbamoyl]amino]hexanoic acid
CID 82848607
2-[[2-cyanoethyl(ethyl)carbamoyl]amino]pentanoic acid
CID 54988162
3-[[2-cyanopropyl(ethyl)carbamoyl]-cyclopropylamino]propanoic acid
CID 54988632
2-[2-[[2-cyanopropyl(ethyl)carbamoyl]amino]-2-oxoethoxy]acetic acid
CID 54988828
2-(diethylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 61186777

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-cyanopropyl(ethyl)carbamoyl]amino]hexanedioic acid?
The IUPAC name of (2R)-2-[[2-cyanopropyl(ethyl)carbamoyl]amino]hexanedioic acid (CID 107839191) is (2R)-2-[[2-cyanopropyl(ethyl)carbamoyl]amino]hexanedioic acid.
What is the SMILES notation for (2R)-2-[[2-cyanopropyl(ethyl)carbamoyl]amino]hexanedioic acid?
The canonical SMILES for (2R)-2-[[2-cyanopropyl(ethyl)carbamoyl]amino]hexanedioic acid is CCN(CC(C)C#N)C(=O)N[C@H](CCCC(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[[2-cyanopropyl(ethyl)carbamoyl]amino]hexanedioic acid?
The InChIKey is NPUKIELYGNFGHB-QVDQXJPCSA-N. The full InChI is InChI=1S/C13H21N3O5/c1-3-16(8-9(2)7-14)13(21)15-10(12(19)20)5-4-6-11(17)18/h9-10H,3-6,8H2,1-2H3,(H,15,21)(H,17,18)(H,19,20)/t9?,10-/m1/s1.
What are the key properties of (2R)-2-[[2-cyanopropyl(ethyl)carbamoyl]amino]hexanedioic acid?
(2R)-2-[[2-cyanopropyl(ethyl)carbamoyl]amino]hexanedioic acid has a molecular weight of 299.33 g/mol, XLogP of 0.89, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-cyanopropyl(ethyl)carbamoyl]amino]hexanedioic acid is sourced from PubChem (CID 107839191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).