(2R)-2-(3-methoxypropylcarbamoylamino)-3-methylbutanoic acid

C10H20N2O4 — CID 79009625

IUPAC(2R)-2-(3-methoxypropylcarbamoylamino)-3-methylbutanoic acid
SMILESCOCCCNC(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C10H20N2O4/c1-7(2)8(9(13)14)12-10(15)11-5-4-6-16-3/h7-8H,4-6H2,1-3H3,(H,13,14)(H2,11,12,15)/t8-/m1/s1
InChIKeyCZOJFXOWTPQXMY-MRVPVSSYSA-N
MW232.28 g/mol
LogP0.43
Rot. Bonds7

About (2R)-2-(3-methoxypropylcarbamoylamino)-3-methylbutanoic acid

(2R)-2-(3-methoxypropylcarbamoylamino)-3-methylbutanoic acid (PubChem CID 79009625) has the molecular formula C10H20N2O4 and a molecular weight of 232.28 g/mol. Its IUPAC name is (2R)-2-(3-methoxypropylcarbamoylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-(3-methoxypropylcarbamoylamino)-3-methylbutanoic acid
PubChem CID79009625
Molecular FormulaC10H20N2O4
Molecular Weight232.28 g/mol
Exact Mass232.14
IUPAC Name(2R)-2-(3-methoxypropylcarbamoylamino)-3-methylbutanoic acid
SMILESCOCCCNC(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C10H20N2O4/c1-7(2)8(9(13)14)12-10(15)11-5-4-6-16-3/h7-8H,4-6H2,1-3H3,(H,13,14)(H2,11,12,15)/t8-/m1/s1
InChIKeyCZOJFXOWTPQXMY-MRVPVSSYSA-N
XLogP0.43
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(4-methoxybutylcarbamoylamino)-3-methylbutanoic acid
CID 79009826
(2S,3R)-3-hydroxy-2-(3-methoxypropylcarbamoylamino)butanoic acid
CID 104965839
2-[2-(3-methoxypropoxy)ethylcarbamoylamino]-3-methylbutanoic acid
CID 103178187
(2S)-3-methyl-2-[3-(methylamino)propylcarbamoylamino]butanoic acid
CID 61404306
(2S)-2-(3-aminopropylcarbamoylamino)-3-methylbutanoic acid
CID 62275364
2-[[1-(3-methoxypropylamino)-1-oxopropan-2-yl]amino]-3-methylbutanoic acid
CID 43468233
(2R)-2-[3-(ethylamino)propylcarbamoylamino]-3-methylbutanoic acid
CID 79010343
(2R)-3-methyl-2-(7-methyloctylcarbamoylamino)butanoic acid
CID 107817217
(2R)-2-[(5-amino-5-oxopentyl)carbamoylamino]-3-methylbutanoic acid
CID 106238604
3-methyl-2-(2-propoxyethylcarbamoylamino)butanoic acid
CID 106450974
(2S)-2-(3-methoxypropylcarbamoylamino)pentanoic acid
CID 107566134
(2R)-3-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid
CID 115521453

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-methoxypropylcarbamoylamino)-3-methylbutanoic acid?
The IUPAC name of (2R)-2-(3-methoxypropylcarbamoylamino)-3-methylbutanoic acid (CID 79009625) is (2R)-2-(3-methoxypropylcarbamoylamino)-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-(3-methoxypropylcarbamoylamino)-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-(3-methoxypropylcarbamoylamino)-3-methylbutanoic acid is COCCCNC(=O)N[C@@H](C(=O)O)C(C)C.
What is the InChIKey of (2R)-2-(3-methoxypropylcarbamoylamino)-3-methylbutanoic acid?
The InChIKey is CZOJFXOWTPQXMY-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H20N2O4/c1-7(2)8(9(13)14)12-10(15)11-5-4-6-16-3/h7-8H,4-6H2,1-3H3,(H,13,14)(H2,11,12,15)/t8-/m1/s1.
What are the key properties of (2R)-2-(3-methoxypropylcarbamoylamino)-3-methylbutanoic acid?
(2R)-2-(3-methoxypropylcarbamoylamino)-3-methylbutanoic acid has a molecular weight of 232.28 g/mol, XLogP of 0.43, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-methoxypropylcarbamoylamino)-3-methylbutanoic acid is sourced from PubChem (CID 79009625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).