(2S)-2-[[methyl(3-methylbutyl)carbamoyl]amino]pentanedioic acid

C12H22N2O5 — CID 61429121

IUPAC(2S)-2-[[methyl(3-methylbutyl)carbamoyl]amino]pentanedioic acid
SMILESCC(C)CCN(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C12H22N2O5/c1-8(2)6-7-14(3)12(19)13-9(11(17)18)4-5-10(15)16/h8-9H,4-7H2,1-3H3,(H,13,19)(H,15,16)(H,17,18)/t9-/m0/s1
InChIKeyLTBFEGJUCXCNEE-VIFPVBQESA-N
MW274.32 g/mol
LogP0.99
Rot. Bonds8

About (2S)-2-[[methyl(3-methylbutyl)carbamoyl]amino]pentanedioic acid

(2S)-2-[[methyl(3-methylbutyl)carbamoyl]amino]pentanedioic acid (PubChem CID 61429121) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is (2S)-2-[[methyl(3-methylbutyl)carbamoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[methyl(3-methylbutyl)carbamoyl]amino]pentanedioic acid
PubChem CID61429121
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name(2S)-2-[[methyl(3-methylbutyl)carbamoyl]amino]pentanedioic acid
SMILESCC(C)CCN(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C12H22N2O5/c1-8(2)6-7-14(3)12(19)13-9(11(17)18)4-5-10(15)16/h8-9H,4-7H2,1-3H3,(H,13,19)(H,15,16)(H,17,18)/t9-/m0/s1
InChIKeyLTBFEGJUCXCNEE-VIFPVBQESA-N
XLogP0.99
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[methyl(2-methylpropyl)carbamoyl]amino]pentanedioic acid
CID 61196782
5-[[methyl(3-methylbutyl)carbamoyl]amino]hexanoic acid
CID 82848330
(2S)-4-methoxy-2-[[methyl(3-methylbutyl)carbamoyl]amino]-4-oxobutanoic acid
CID 63304857
2-[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]pentanedioic acid
CID 61192921
(2S)-2-[[butan-2-yl(methyl)carbamoyl]amino]pentanedioic acid
CID 61194747
2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]pentanedioic acid
CID 104553076
5-amino-2-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]-5-oxopentanoic acid
CID 63699583
2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]pentanedioic acid
CID 63859361
(2S)-2-[[cyclopentylmethyl(methyl)carbamoyl]amino]pentanedioic acid
CID 63657379
(2R)-2-[[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]amino]hexanedioic acid
CID 107841529
(2S)-4-hydroxy-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]butanoic acid
CID 107826441
(2R)-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]hexanedioic acid
CID 107840451

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[methyl(3-methylbutyl)carbamoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[methyl(3-methylbutyl)carbamoyl]amino]pentanedioic acid (CID 61429121) is (2S)-2-[[methyl(3-methylbutyl)carbamoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[methyl(3-methylbutyl)carbamoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[methyl(3-methylbutyl)carbamoyl]amino]pentanedioic acid is CC(C)CCN(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[methyl(3-methylbutyl)carbamoyl]amino]pentanedioic acid?
The InChIKey is LTBFEGJUCXCNEE-VIFPVBQESA-N. The full InChI is InChI=1S/C12H22N2O5/c1-8(2)6-7-14(3)12(19)13-9(11(17)18)4-5-10(15)16/h8-9H,4-7H2,1-3H3,(H,13,19)(H,15,16)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-[[methyl(3-methylbutyl)carbamoyl]amino]pentanedioic acid?
(2S)-2-[[methyl(3-methylbutyl)carbamoyl]amino]pentanedioic acid has a molecular weight of 274.32 g/mol, XLogP of 0.99, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[methyl(3-methylbutyl)carbamoyl]amino]pentanedioic acid is sourced from PubChem (CID 61429121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).