(2S)-2-[(2-methoxy-2-oxoethyl)carbamoylamino]-4-methylpentanoic acid

C10H18N2O5 — CID 61183372

IUPAC(2S)-2-[(2-methoxy-2-oxoethyl)carbamoylamino]-4-methylpentanoic acid
SMILESCOC(=O)CNC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C10H18N2O5/c1-6(2)4-7(9(14)15)12-10(16)11-5-8(13)17-3/h6-7H,4-5H2,1-3H3,(H,14,15)(H2,11,12,16)/t7-/m0/s1
InChIKeyLLCIKUFELFJKIT-ZETCQYMHSA-N
MW246.26 g/mol
LogP-0.04
Rot. Bonds6

About (2S)-2-[(2-methoxy-2-oxoethyl)carbamoylamino]-4-methylpentanoic acid

(2S)-2-[(2-methoxy-2-oxoethyl)carbamoylamino]-4-methylpentanoic acid (PubChem CID 61183372) has the molecular formula C10H18N2O5 and a molecular weight of 246.26 g/mol. Its IUPAC name is (2S)-2-[(2-methoxy-2-oxoethyl)carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methoxy-2-oxoethyl)carbamoylamino]-4-methylpentanoic acid
PubChem CID61183372
Molecular FormulaC10H18N2O5
Molecular Weight246.26 g/mol
Exact Mass246.12
IUPAC Name(2S)-2-[(2-methoxy-2-oxoethyl)carbamoylamino]-4-methylpentanoic acid
SMILESCOC(=O)CNC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C10H18N2O5/c1-6(2)4-7(9(14)15)12-10(16)11-5-8(13)17-3/h6-7H,4-5H2,1-3H3,(H,14,15)(H2,11,12,16)/t7-/m0/s1
InChIKeyLLCIKUFELFJKIT-ZETCQYMHSA-N
XLogP-0.04
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-methoxy-2-oxoethyl)carbamoylamino]-4-methylpentanoic acid
CID 61183537
4-methyl-2-(3-methylbutylcarbamoylamino)pentanoic acid
CID 5203078
(2S)-2-[(4-methoxy-4-oxobutan-2-yl)carbamoylamino]-4-methylpentanoic acid
CID 114283978
4-methoxy-2-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid
CID 55076531
2-[(2-methoxy-2-oxoethyl)carbamoylamino]pentanedioic acid
CID 61181286
(2S)-4-methyl-2-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]pentanoic acid
CID 61202686
(2R)-4-methyl-2-(methylcarbamoylamino)pentanoic acid
CID 30070504
(2R)-2-[[(2R)-2-hydroxypropyl]carbamoylamino]-4-methylpentanoic acid
CID 7640764
(2S)-2-(cyclopropylmethylcarbamoylamino)-4-methylpentanoic acid
CID 61183008
3-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid
CID 61182850
(2S)-4-methyl-2-[(3-methyl-2-propan-2-ylbutyl)carbamoylamino]pentanoic acid
CID 102907074
2-(carboxymethylcarbamoylamino)-4-methylpentanedioic acid
CID 166697467

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methoxy-2-oxoethyl)carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(2-methoxy-2-oxoethyl)carbamoylamino]-4-methylpentanoic acid (CID 61183372) is (2S)-2-[(2-methoxy-2-oxoethyl)carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(2-methoxy-2-oxoethyl)carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(2-methoxy-2-oxoethyl)carbamoylamino]-4-methylpentanoic acid is COC(=O)CNC(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methoxy-2-oxoethyl)carbamoylamino]-4-methylpentanoic acid?
The InChIKey is LLCIKUFELFJKIT-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H18N2O5/c1-6(2)4-7(9(14)15)12-10(16)11-5-8(13)17-3/h6-7H,4-5H2,1-3H3,(H,14,15)(H2,11,12,16)/t7-/m0/s1.
What are the key properties of (2S)-2-[(2-methoxy-2-oxoethyl)carbamoylamino]-4-methylpentanoic acid?
(2S)-2-[(2-methoxy-2-oxoethyl)carbamoylamino]-4-methylpentanoic acid has a molecular weight of 246.26 g/mol, XLogP of -0.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methoxy-2-oxoethyl)carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 61183372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).