2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]pentanedioic acid

C12H20N2O7 — CID 88542905

IUPAC2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]pentanedioic acid
SMILESCC(C)C[C@H](NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C12H20N2O7/c1-6(2)5-8(11(19)20)14-12(21)13-7(10(17)18)3-4-9(15)16/h6-8H,3-5H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)(H2,13,14,21)/t7?,8-/m0/s1
InChIKeyBSGWCSGMXAVYRT-MQWKRIRWSA-N
MW304.30 g/mol
LogP0.10
Rot. Bonds9

About 2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]pentanedioic acid

2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]pentanedioic acid (PubChem CID 88542905) has the molecular formula C12H20N2O7 and a molecular weight of 304.30 g/mol. Its IUPAC name is 2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]pentanedioic acid
PubChem CID88542905
Molecular FormulaC12H20N2O7
Molecular Weight304.30 g/mol
Exact Mass304.13
IUPAC Name2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]pentanedioic acid
SMILESCC(C)C[C@H](NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C12H20N2O7/c1-6(2)5-8(11(19)20)14-12(21)13-7(10(17)18)3-4-9(15)16/h6-8H,3-5H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)(H2,13,14,21)/t7?,8-/m0/s1
InChIKeyBSGWCSGMXAVYRT-MQWKRIRWSA-N
XLogP0.10
TPSA153.03 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 50.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(propan-2-ylcarbamoylamino)pentanedioic acid
CID 61143700
(2S)-2-[[(1R)-1-carboxy-2-(111C)methylsulfanylethyl]carbamoylamino]pentanedioic acid
CID 59768729
(2R)-2-(4-methylpentan-2-ylcarbamoylamino)hexanedioic acid
CID 107838383
(2R)-4-methyl-2-(methylcarbamoylamino)pentanoic acid
CID 30070504
(2S)-2-[[(1S)-1-carboxy-4-cyclobutyl-4-oxobutyl]carbamoylamino]-4-methylpentanoic acid
CID 154946310
(2S)-2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoic acid
CID 79001418
(2S)-2-(2-methylpentan-3-ylcarbamoylamino)pentanedioic acid
CID 61471190
(2R)-4-methyl-2-(3-methylbutan-2-ylcarbamoylamino)pentanoic acid
CID 78976126
2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid
CID 88542904
(2S)-4-methyl-2-(6-methylheptan-2-ylcarbamoylamino)pentanoic acid
CID 61471236
5-amino-2-(4-methylpentan-2-ylcarbamoylamino)-5-oxopentanoic acid
CID 61199539
2-[1-(dimethylamino)propan-2-ylcarbamoylamino]pentanedioic acid
CID 82950117

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]pentanedioic acid?
The IUPAC name of 2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]pentanedioic acid (CID 88542905) is 2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for 2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for 2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]pentanedioic acid is CC(C)C[C@H](NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]pentanedioic acid?
The InChIKey is BSGWCSGMXAVYRT-MQWKRIRWSA-N. The full InChI is InChI=1S/C12H20N2O7/c1-6(2)5-8(11(19)20)14-12(21)13-7(10(17)18)3-4-9(15)16/h6-8H,3-5H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)(H2,13,14,21)/t7?,8-/m0/s1.
What are the key properties of 2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]pentanedioic acid?
2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]pentanedioic acid has a molecular weight of 304.30 g/mol, XLogP of 0.10, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 88542905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).