(2S,3S)-3-methyl-2-[2-(2-methylpropoxy)ethylcarbamoylamino]pentanoic acid

C13H26N2O4 — CID 113363354

IUPAC(2S,3S)-3-methyl-2-[2-(2-methylpropoxy)ethylcarbamoylamino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)NCCOCC(C)C)C(=O)O
InChIInChI=1S/C13H26N2O4/c1-5-10(4)11(12(16)17)15-13(18)14-6-7-19-8-9(2)3/h9-11H,5-8H2,1-4H3,(H,16,17)(H2,14,15,18)/t10-,11-/m0/s1
InChIKeyRHXMGTAYVSINMK-QWRGUYRKSA-N
MW274.36 g/mol
LogP1.46
Rot. Bonds9

About (2S,3S)-3-methyl-2-[2-(2-methylpropoxy)ethylcarbamoylamino]pentanoic acid

(2S,3S)-3-methyl-2-[2-(2-methylpropoxy)ethylcarbamoylamino]pentanoic acid (PubChem CID 113363354) has the molecular formula C13H26N2O4 and a molecular weight of 274.36 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[2-(2-methylpropoxy)ethylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[2-(2-methylpropoxy)ethylcarbamoylamino]pentanoic acid
PubChem CID113363354
Molecular FormulaC13H26N2O4
Molecular Weight274.36 g/mol
Exact Mass274.19
IUPAC Name(2S,3S)-3-methyl-2-[2-(2-methylpropoxy)ethylcarbamoylamino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)NCCOCC(C)C)C(=O)O
InChIInChI=1S/C13H26N2O4/c1-5-10(4)11(12(16)17)15-13(18)14-6-7-19-8-9(2)3/h9-11H,5-8H2,1-4H3,(H,16,17)(H2,14,15,18)/t10-,11-/m0/s1
InChIKeyRHXMGTAYVSINMK-QWRGUYRKSA-N
XLogP1.46
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.46
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

3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 63834246
(2S)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 63833005
(2S,3S)-3-methyl-2-(3-methylbutylcarbamoylamino)pentanoic acid
CID 40654470
2-(2-carbamoyloxyethylcarbamoylamino)-3-methylpentanoic acid
CID 83203760
(2S)-2-[2-(2-methylpropoxy)ethylcarbamoylamino]butanedioic acid
CID 104877273
(2S,3S)-3-methyl-2-(2-methylpropylcarbamoylamino)pentanoic acid
CID 40607627
3-methyl-2-(2-propoxyethylcarbamoylamino)butanoic acid
CID 106450974
(2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3-methylpentanoic acid
CID 83112549
(2S,3S)-2-(2-cyclohexyloxyethylcarbamoylamino)-3-methylpentanoic acid
CID 63834591
N-[2-(2-methylpropoxy)ethyl]propanamide
CID 115588549
2-(heptylcarbamoylamino)-3-methylpentanoic acid
CID 3390588
(2S,3S)-2-(3-carboxypropylcarbamoylamino)-3-methylpentanoic acid
CID 146684677

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[2-(2-methylpropoxy)ethylcarbamoylamino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[2-(2-methylpropoxy)ethylcarbamoylamino]pentanoic acid (CID 113363354) is (2S,3S)-3-methyl-2-[2-(2-methylpropoxy)ethylcarbamoylamino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[2-(2-methylpropoxy)ethylcarbamoylamino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[2-(2-methylpropoxy)ethylcarbamoylamino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)NCCOCC(C)C)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[2-(2-methylpropoxy)ethylcarbamoylamino]pentanoic acid?
The InChIKey is RHXMGTAYVSINMK-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H26N2O4/c1-5-10(4)11(12(16)17)15-13(18)14-6-7-19-8-9(2)3/h9-11H,5-8H2,1-4H3,(H,16,17)(H2,14,15,18)/t10-,11-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[2-(2-methylpropoxy)ethylcarbamoylamino]pentanoic acid?
(2S,3S)-3-methyl-2-[2-(2-methylpropoxy)ethylcarbamoylamino]pentanoic acid has a molecular weight of 274.36 g/mol, XLogP of 1.46, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[2-(2-methylpropoxy)ethylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 113363354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).