(2R)-2-(hexan-3-ylcarbamoylamino)hexanedioic acid

C13H24N2O5 — CID 107839582

IUPAC(2R)-2-(hexan-3-ylcarbamoylamino)hexanedioic acid
SMILESCCCC(CC)NC(=O)N[C@H](CCCC(=O)O)C(=O)O
InChIInChI=1S/C13H24N2O5/c1-3-6-9(4-2)14-13(20)15-10(12(18)19)7-5-8-11(16)17/h9-10H,3-8H2,1-2H3,(H,16,17)(H,18,19)(H2,14,15,20)/t9?,10-/m1/s1
InChIKeyKLMXWRIWJBEUPX-QVDQXJPCSA-N
MW288.34 g/mol
LogP1.57
Rot. Bonds10

About (2R)-2-(hexan-3-ylcarbamoylamino)hexanedioic acid

(2R)-2-(hexan-3-ylcarbamoylamino)hexanedioic acid (PubChem CID 107839582) has the molecular formula C13H24N2O5 and a molecular weight of 288.34 g/mol. Its IUPAC name is (2R)-2-(hexan-3-ylcarbamoylamino)hexanedioic acid.

Molecular Properties

Compound Name(2R)-2-(hexan-3-ylcarbamoylamino)hexanedioic acid
PubChem CID107839582
Molecular FormulaC13H24N2O5
Molecular Weight288.34 g/mol
Exact Mass288.17
IUPAC Name(2R)-2-(hexan-3-ylcarbamoylamino)hexanedioic acid
SMILESCCCC(CC)NC(=O)N[C@H](CCCC(=O)O)C(=O)O
InChIInChI=1S/C13H24N2O5/c1-3-6-9(4-2)14-13(20)15-10(12(18)19)7-5-8-11(16)17/h9-10H,3-8H2,1-2H3,(H,16,17)(H,18,19)(H2,14,15,20)/t9?,10-/m1/s1
InChIKeyKLMXWRIWJBEUPX-QVDQXJPCSA-N
XLogP1.57
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-(hexan-3-ylcarbamoylamino)pentanedioic acid
CID 62119711
(2S)-2-(1-carboxypentan-2-ylcarbamoylamino)pentanedioic acid
CID 134458676
2-(hexan-3-ylcarbamoylamino)-3-hydroxypropanoic acid
CID 62117859
(2S)-2-(1-methylsulfanylbutan-2-ylcarbamoylamino)pentanedioic acid
CID 113495071
(2R)-2-(4-methylpentan-2-ylcarbamoylamino)hexanedioic acid
CID 107838383
(2S)-2-(1-methoxybutan-2-ylcarbamoylamino)pentanoic acid
CID 107567087
2-(ethylamino)hexanedioic acid
CID 88869975
5-amino-5-oxo-2-(pentan-3-ylcarbamoylamino)pentanoic acid
CID 61188845
5-(pentan-2-ylcarbamoylamino)hexanoic acid
CID 82845875
4-(hexan-3-ylamino)-4-oxobutanoic acid
CID 62118536
(2R)-2-[1-(dimethylamino)propan-2-ylcarbamoylamino]hexanedioic acid
CID 107840772
2-(hexan-3-ylcarbamoylamino)-3-methylbutanoic acid
CID 62117292

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(hexan-3-ylcarbamoylamino)hexanedioic acid?
The IUPAC name of (2R)-2-(hexan-3-ylcarbamoylamino)hexanedioic acid (CID 107839582) is (2R)-2-(hexan-3-ylcarbamoylamino)hexanedioic acid.
What is the SMILES notation for (2R)-2-(hexan-3-ylcarbamoylamino)hexanedioic acid?
The canonical SMILES for (2R)-2-(hexan-3-ylcarbamoylamino)hexanedioic acid is CCCC(CC)NC(=O)N[C@H](CCCC(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-(hexan-3-ylcarbamoylamino)hexanedioic acid?
The InChIKey is KLMXWRIWJBEUPX-QVDQXJPCSA-N. The full InChI is InChI=1S/C13H24N2O5/c1-3-6-9(4-2)14-13(20)15-10(12(18)19)7-5-8-11(16)17/h9-10H,3-8H2,1-2H3,(H,16,17)(H,18,19)(H2,14,15,20)/t9?,10-/m1/s1.
What are the key properties of (2R)-2-(hexan-3-ylcarbamoylamino)hexanedioic acid?
(2R)-2-(hexan-3-ylcarbamoylamino)hexanedioic acid has a molecular weight of 288.34 g/mol, XLogP of 1.57, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(hexan-3-ylcarbamoylamino)hexanedioic acid is sourced from PubChem (CID 107839582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).