(2S)-2-[[butan-2-yl(methyl)carbamoyl]amino]pentanedioic acid

C11H20N2O5 — CID 61194747

IUPAC(2S)-2-[[butan-2-yl(methyl)carbamoyl]amino]pentanedioic acid
SMILESCCC(C)N(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C11H20N2O5/c1-4-7(2)13(3)11(18)12-8(10(16)17)5-6-9(14)15/h7-8H,4-6H2,1-3H3,(H,12,18)(H,14,15)(H,16,17)/t7?,8-/m0/s1
InChIKeyJZXRKLXSEFFEMN-MQWKRIRWSA-N
MW260.29 g/mol
LogP0.74
Rot. Bonds7

About (2S)-2-[[butan-2-yl(methyl)carbamoyl]amino]pentanedioic acid

(2S)-2-[[butan-2-yl(methyl)carbamoyl]amino]pentanedioic acid (PubChem CID 61194747) has the molecular formula C11H20N2O5 and a molecular weight of 260.29 g/mol. Its IUPAC name is (2S)-2-[[butan-2-yl(methyl)carbamoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[butan-2-yl(methyl)carbamoyl]amino]pentanedioic acid
PubChem CID61194747
Molecular FormulaC11H20N2O5
Molecular Weight260.29 g/mol
Exact Mass260.14
IUPAC Name(2S)-2-[[butan-2-yl(methyl)carbamoyl]amino]pentanedioic acid
SMILESCCC(C)N(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C11H20N2O5/c1-4-7(2)13(3)11(18)12-8(10(16)17)5-6-9(14)15/h7-8H,4-6H2,1-3H3,(H,12,18)(H,14,15)(H,16,17)/t7?,8-/m0/s1
InChIKeyJZXRKLXSEFFEMN-MQWKRIRWSA-N
XLogP0.74
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]pentanedioic acid
CID 104553076
(2S)-2-[[butan-2-yl(methyl)carbamoyl]amino]-4-hydroxybutanoic acid
CID 107826100
2-[[1-methoxypropan-2-yl(methyl)carbamoyl]amino]pentanedioic acid
CID 61452729
2-[[methyl(2-methylpropyl)carbamoyl]amino]pentanedioic acid
CID 61196782
(2S)-2-[[methyl(3-methylbutyl)carbamoyl]amino]pentanedioic acid
CID 61429121
(2S)-2-(dibutylcarbamoylamino)pentanedioic acid
CID 61185545
(2R)-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]pentanoic acid
CID 107567559
(2S)-4-hydroxy-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]butanoic acid
CID 107828909
(2R)-4-hydroxy-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]butanoic acid
CID 107828905
2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]pentanoic acid
CID 104553016
(2R)-2-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]hexanedioic acid
CID 107838523
(2R)-5-amino-2-[[methyl(pentan-3-yl)carbamoyl]amino]-5-oxopentanoic acid
CID 107830593

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[butan-2-yl(methyl)carbamoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[butan-2-yl(methyl)carbamoyl]amino]pentanedioic acid (CID 61194747) is (2S)-2-[[butan-2-yl(methyl)carbamoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[butan-2-yl(methyl)carbamoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[butan-2-yl(methyl)carbamoyl]amino]pentanedioic acid is CCC(C)N(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[butan-2-yl(methyl)carbamoyl]amino]pentanedioic acid?
The InChIKey is JZXRKLXSEFFEMN-MQWKRIRWSA-N. The full InChI is InChI=1S/C11H20N2O5/c1-4-7(2)13(3)11(18)12-8(10(16)17)5-6-9(14)15/h7-8H,4-6H2,1-3H3,(H,12,18)(H,14,15)(H,16,17)/t7?,8-/m0/s1.
What are the key properties of (2S)-2-[[butan-2-yl(methyl)carbamoyl]amino]pentanedioic acid?
(2S)-2-[[butan-2-yl(methyl)carbamoyl]amino]pentanedioic acid has a molecular weight of 260.29 g/mol, XLogP of 0.74, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[butan-2-yl(methyl)carbamoyl]amino]pentanedioic acid is sourced from PubChem (CID 61194747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).