2-(carboxymethylcarbamoylamino)-4-methylpentanedioic acid

C9H14N2O7 — CID 166697467

IUPAC2-(carboxymethylcarbamoylamino)-4-methylpentanedioic acid
SMILESCC(CC(NC(=O)NCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C9H14N2O7/c1-4(7(14)15)2-5(8(16)17)11-9(18)10-3-6(12)13/h4-5H,2-3H2,1H3,(H,12,13)(H,14,15)(H,16,17)(H2,10,11,18)
InChIKeyTUHFYVWIUKKDKY-UHFFFAOYSA-N
MW262.22 g/mol
LogP-1.07
Rot. Bonds7

About 2-(carboxymethylcarbamoylamino)-4-methylpentanedioic acid

2-(carboxymethylcarbamoylamino)-4-methylpentanedioic acid (PubChem CID 166697467) has the molecular formula C9H14N2O7 and a molecular weight of 262.22 g/mol. Its IUPAC name is 2-(carboxymethylcarbamoylamino)-4-methylpentanedioic acid.

Molecular Properties

Compound Name2-(carboxymethylcarbamoylamino)-4-methylpentanedioic acid
PubChem CID166697467
Molecular FormulaC9H14N2O7
Molecular Weight262.22 g/mol
Exact Mass262.08
IUPAC Name2-(carboxymethylcarbamoylamino)-4-methylpentanedioic acid
SMILESCC(CC(NC(=O)NCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C9H14N2O7/c1-4(7(14)15)2-5(8(16)17)11-9(18)10-3-6(12)13/h4-5H,2-3H2,1H3,(H,12,13)(H,14,15)(H,16,17)(H2,10,11,18)
InChIKeyTUHFYVWIUKKDKY-UHFFFAOYSA-N
XLogP-1.07
TPSA153.03 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 5-1.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(1S)-1-carboxyethyl]carbamoylamino]-4-methylpentanedioic acid
CID 167021445
2-[(2-methoxy-2-oxoethyl)carbamoylamino]-4-methylpentanoic acid
CID 61183537
(2S)-2-[(2-methoxy-2-oxoethyl)carbamoylamino]-4-methylpentanoic acid
CID 61183372
4-methyl-2-(3-methylbutylcarbamoylamino)pentanoic acid
CID 5203078
(2S)-4-methyl-2-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]pentanoic acid
CID 61202686
(2R)-2-[[(2R)-2-hydroxypropyl]carbamoylamino]-4-methylpentanoic acid
CID 7640764
(2R)-4-methyl-2-(methylcarbamoylamino)pentanoic acid
CID 30070504
(2S)-4-methyl-2-[(3-methyl-2-propan-2-ylbutyl)carbamoylamino]pentanoic acid
CID 102907074
(2S)-4-methyl-2-(4-methylpentylcarbamoylamino)pentanoic acid
CID 63003592
4-methyl-2-(5-methylhexylcarbamoylamino)pentanoic acid
CID 115326694
2-[[2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]acetyl]amino]acetic acid
CID 61478804
(2S)-2-(cyclopropylmethylcarbamoylamino)-4-methylpentanoic acid
CID 61183008

Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethylcarbamoylamino)-4-methylpentanedioic acid?
The IUPAC name of 2-(carboxymethylcarbamoylamino)-4-methylpentanedioic acid (CID 166697467) is 2-(carboxymethylcarbamoylamino)-4-methylpentanedioic acid.
What is the SMILES notation for 2-(carboxymethylcarbamoylamino)-4-methylpentanedioic acid?
The canonical SMILES for 2-(carboxymethylcarbamoylamino)-4-methylpentanedioic acid is CC(CC(NC(=O)NCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-(carboxymethylcarbamoylamino)-4-methylpentanedioic acid?
The InChIKey is TUHFYVWIUKKDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O7/c1-4(7(14)15)2-5(8(16)17)11-9(18)10-3-6(12)13/h4-5H,2-3H2,1H3,(H,12,13)(H,14,15)(H,16,17)(H2,10,11,18).
What are the key properties of 2-(carboxymethylcarbamoylamino)-4-methylpentanedioic acid?
2-(carboxymethylcarbamoylamino)-4-methylpentanedioic acid has a molecular weight of 262.22 g/mol, XLogP of -1.07, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethylcarbamoylamino)-4-methylpentanedioic acid is sourced from PubChem (CID 166697467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).