(2R)-2-[[(1R)-1-carboxy-3-methylbutyl]carbamoyloxy]pentanedioic acid

C12H19NO8 — CID 155538994

IUPAC(2R)-2-[[(1R)-1-carboxy-3-methylbutyl]carbamoyloxy]pentanedioic acid
SMILESCC(C)C[C@@H](NC(=O)O[C@H](CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C12H19NO8/c1-6(2)5-7(10(16)17)13-12(20)21-8(11(18)19)3-4-9(14)15/h6-8H,3-5H2,1-2H3,(H,13,20)(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m1/s1
InChIKeyWQDZXAWSGIQGKR-HTQZYQBOSA-N
MW305.28 g/mol
LogP0.53
Rot. Bonds9

About (2R)-2-[[(1R)-1-carboxy-3-methylbutyl]carbamoyloxy]pentanedioic acid

(2R)-2-[[(1R)-1-carboxy-3-methylbutyl]carbamoyloxy]pentanedioic acid (PubChem CID 155538994) has the molecular formula C12H19NO8 and a molecular weight of 305.28 g/mol. Its IUPAC name is (2R)-2-[[(1R)-1-carboxy-3-methylbutyl]carbamoyloxy]pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[(1R)-1-carboxy-3-methylbutyl]carbamoyloxy]pentanedioic acid
PubChem CID155538994
Molecular FormulaC12H19NO8
Molecular Weight305.28 g/mol
Exact Mass305.11
IUPAC Name(2R)-2-[[(1R)-1-carboxy-3-methylbutyl]carbamoyloxy]pentanedioic acid
SMILESCC(C)C[C@@H](NC(=O)O[C@H](CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C12H19NO8/c1-6(2)5-7(10(16)17)13-12(20)21-8(11(18)19)3-4-9(14)15/h6-8H,3-5H2,1-2H3,(H,13,20)(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m1/s1
InChIKeyWQDZXAWSGIQGKR-HTQZYQBOSA-N
XLogP0.53
TPSA150.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]pentanedioic acid
CID 88542905
(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoyloxycarbonylamino]-4-methylpentanoic acid
CID 101271395
(2S)-2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoic acid
CID 79001418
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 22411045
2-[[4-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 22696645
(2S)-2-(2-methylpropoxycarbonylamino)pentanedioic acid
CID 61143698
(2R)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 175767787
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 11535013
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 18248570
2-[[2-[[2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 19018448
(2R)-2-acetyloxypentanedioic acid
CID 150835341
3-(2-methylpropyl)hexanedioic acid
CID 141433845

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1R)-1-carboxy-3-methylbutyl]carbamoyloxy]pentanedioic acid?
The IUPAC name of (2R)-2-[[(1R)-1-carboxy-3-methylbutyl]carbamoyloxy]pentanedioic acid (CID 155538994) is (2R)-2-[[(1R)-1-carboxy-3-methylbutyl]carbamoyloxy]pentanedioic acid.
What is the SMILES notation for (2R)-2-[[(1R)-1-carboxy-3-methylbutyl]carbamoyloxy]pentanedioic acid?
The canonical SMILES for (2R)-2-[[(1R)-1-carboxy-3-methylbutyl]carbamoyloxy]pentanedioic acid is CC(C)C[C@@H](NC(=O)O[C@H](CCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[[(1R)-1-carboxy-3-methylbutyl]carbamoyloxy]pentanedioic acid?
The InChIKey is WQDZXAWSGIQGKR-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H19NO8/c1-6(2)5-7(10(16)17)13-12(20)21-8(11(18)19)3-4-9(14)15/h6-8H,3-5H2,1-2H3,(H,13,20)(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m1/s1.
What are the key properties of (2R)-2-[[(1R)-1-carboxy-3-methylbutyl]carbamoyloxy]pentanedioic acid?
(2R)-2-[[(1R)-1-carboxy-3-methylbutyl]carbamoyloxy]pentanedioic acid has a molecular weight of 305.28 g/mol, XLogP of 0.53, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1R)-1-carboxy-3-methylbutyl]carbamoyloxy]pentanedioic acid is sourced from PubChem (CID 155538994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).