(2S)-2-(1-carboxypentan-2-ylcarbamoylamino)pentanedioic acid

C12H20N2O7 — CID 134458676

IUPAC(2S)-2-(1-carboxypentan-2-ylcarbamoylamino)pentanedioic acid
SMILESCCCC(CC(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C12H20N2O7/c1-2-3-7(6-10(17)18)13-12(21)14-8(11(19)20)4-5-9(15)16/h7-8H,2-6H2,1H3,(H,15,16)(H,17,18)(H,19,20)(H2,13,14,21)/t7?,8-/m0/s1
InChIKeyCJSZKUFUWNQTEU-MQWKRIRWSA-N
MW304.30 g/mol
LogP0.25
Rot. Bonds10

About (2S)-2-(1-carboxypentan-2-ylcarbamoylamino)pentanedioic acid

(2S)-2-(1-carboxypentan-2-ylcarbamoylamino)pentanedioic acid (PubChem CID 134458676) has the molecular formula C12H20N2O7 and a molecular weight of 304.30 g/mol. Its IUPAC name is (2S)-2-(1-carboxypentan-2-ylcarbamoylamino)pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-(1-carboxypentan-2-ylcarbamoylamino)pentanedioic acid
PubChem CID134458676
Molecular FormulaC12H20N2O7
Molecular Weight304.30 g/mol
Exact Mass304.13
IUPAC Name(2S)-2-(1-carboxypentan-2-ylcarbamoylamino)pentanedioic acid
SMILESCCCC(CC(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C12H20N2O7/c1-2-3-7(6-10(17)18)13-12(21)14-8(11(19)20)4-5-9(15)16/h7-8H,2-6H2,1H3,(H,15,16)(H,17,18)(H,19,20)(H2,13,14,21)/t7?,8-/m0/s1
InChIKeyCJSZKUFUWNQTEU-MQWKRIRWSA-N
XLogP0.25
TPSA153.03 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 50.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

2-(hexan-3-ylcarbamoylamino)pentanedioic acid
CID 62119711
(2R)-2-(hexan-3-ylcarbamoylamino)hexanedioic acid
CID 107839582
(2S)-2-(1-methylsulfanylbutan-2-ylcarbamoylamino)pentanedioic acid
CID 113495071
(2S)-2-[[(1R)-1-carboxy-2-(111C)methylsulfanylethyl]carbamoylamino]pentanedioic acid
CID 59768729
(2S)-2-(propan-2-ylcarbamoylamino)pentanedioic acid
CID 61143700
(2S)-2-(3-fluorohexanoylamino)pentanedioic acid
CID 101278167
2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]pentanedioic acid
CID 61499191
2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]pentanedioic acid
CID 88542905
(2S)-2-(2-methylpentan-3-ylcarbamoylamino)pentanedioic acid
CID 61471190
(2S)-2-[[(2S)-1-butoxy-4-carboxy-1-oxobutan-2-yl]carbamoylamino]pentanedioic acid
CID 126702215
2-(hexan-3-ylcarbamoylamino)-3-hydroxypropanoic acid
CID 62117859
2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid
CID 88542904

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-carboxypentan-2-ylcarbamoylamino)pentanedioic acid?
The IUPAC name of (2S)-2-(1-carboxypentan-2-ylcarbamoylamino)pentanedioic acid (CID 134458676) is (2S)-2-(1-carboxypentan-2-ylcarbamoylamino)pentanedioic acid.
What is the SMILES notation for (2S)-2-(1-carboxypentan-2-ylcarbamoylamino)pentanedioic acid?
The canonical SMILES for (2S)-2-(1-carboxypentan-2-ylcarbamoylamino)pentanedioic acid is CCCC(CC(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(1-carboxypentan-2-ylcarbamoylamino)pentanedioic acid?
The InChIKey is CJSZKUFUWNQTEU-MQWKRIRWSA-N. The full InChI is InChI=1S/C12H20N2O7/c1-2-3-7(6-10(17)18)13-12(21)14-8(11(19)20)4-5-9(15)16/h7-8H,2-6H2,1H3,(H,15,16)(H,17,18)(H,19,20)(H2,13,14,21)/t7?,8-/m0/s1.
What are the key properties of (2S)-2-(1-carboxypentan-2-ylcarbamoylamino)pentanedioic acid?
(2S)-2-(1-carboxypentan-2-ylcarbamoylamino)pentanedioic acid has a molecular weight of 304.30 g/mol, XLogP of 0.25, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-carboxypentan-2-ylcarbamoylamino)pentanedioic acid is sourced from PubChem (CID 134458676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).