2-(hexan-3-ylcarbamoylamino)pentanedioic acid

C12H22N2O5 — CID 62119711

IUPAC2-(hexan-3-ylcarbamoylamino)pentanedioic acid
SMILESCCCC(CC)NC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C12H22N2O5/c1-3-5-8(4-2)13-12(19)14-9(11(17)18)6-7-10(15)16/h8-9H,3-7H2,1-2H3,(H,15,16)(H,17,18)(H2,13,14,19)
InChIKeyUTCQKSDUSVBQQX-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.18
Rot. Bonds9

About 2-(hexan-3-ylcarbamoylamino)pentanedioic acid

2-(hexan-3-ylcarbamoylamino)pentanedioic acid (PubChem CID 62119711) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-(hexan-3-ylcarbamoylamino)pentanedioic acid.

Molecular Properties

Compound Name2-(hexan-3-ylcarbamoylamino)pentanedioic acid
PubChem CID62119711
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name2-(hexan-3-ylcarbamoylamino)pentanedioic acid
SMILESCCCC(CC)NC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C12H22N2O5/c1-3-5-8(4-2)13-12(19)14-9(11(17)18)6-7-10(15)16/h8-9H,3-7H2,1-2H3,(H,15,16)(H,17,18)(H2,13,14,19)
InChIKeyUTCQKSDUSVBQQX-UHFFFAOYSA-N
XLogP1.18
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(hexan-3-ylcarbamoylamino)hexanedioic acid
CID 107839582
(2S)-2-(1-carboxypentan-2-ylcarbamoylamino)pentanedioic acid
CID 134458676
(2S)-2-(1-methylsulfanylbutan-2-ylcarbamoylamino)pentanedioic acid
CID 113495071
2-(hexan-3-ylcarbamoylamino)-3-hydroxypropanoic acid
CID 62117859
5-amino-5-oxo-2-(pentan-3-ylcarbamoylamino)pentanoic acid
CID 61188845
(2S)-2-(propan-2-ylcarbamoylamino)pentanedioic acid
CID 61143700
(2S)-2-[[(1R)-1-carboxy-2-(111C)methylsulfanylethyl]carbamoylamino]pentanedioic acid
CID 59768729
(2S)-2-(2-methylpentan-3-ylcarbamoylamino)pentanedioic acid
CID 61471190
(2S)-2-(1-methoxybutan-2-ylcarbamoylamino)pentanoic acid
CID 107567087
2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]pentanedioic acid
CID 61499191
2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]pentanedioic acid
CID 88542905
4-(hexan-3-ylamino)-4-oxobutanoic acid
CID 62118536

Frequently Asked Questions

What is the IUPAC name of 2-(hexan-3-ylcarbamoylamino)pentanedioic acid?
The IUPAC name of 2-(hexan-3-ylcarbamoylamino)pentanedioic acid (CID 62119711) is 2-(hexan-3-ylcarbamoylamino)pentanedioic acid.
What is the SMILES notation for 2-(hexan-3-ylcarbamoylamino)pentanedioic acid?
The canonical SMILES for 2-(hexan-3-ylcarbamoylamino)pentanedioic acid is CCCC(CC)NC(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-(hexan-3-ylcarbamoylamino)pentanedioic acid?
The InChIKey is UTCQKSDUSVBQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-3-5-8(4-2)13-12(19)14-9(11(17)18)6-7-10(15)16/h8-9H,3-7H2,1-2H3,(H,15,16)(H,17,18)(H2,13,14,19).
What are the key properties of 2-(hexan-3-ylcarbamoylamino)pentanedioic acid?
2-(hexan-3-ylcarbamoylamino)pentanedioic acid has a molecular weight of 274.32 g/mol, XLogP of 1.18, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexan-3-ylcarbamoylamino)pentanedioic acid is sourced from PubChem (CID 62119711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).