(2S)-2-[ethyl-[(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-3-methylbutanoic acid

C15H27NO5 — CID 154574723

IUPAC(2S)-2-[ethyl-[(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-3-methylbutanoic acid
SMILESCCN(C(=O)[C@@H](C)C(=O)OC(C)(C)C)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C15H27NO5/c1-8-16(11(9(2)3)13(18)19)12(17)10(4)14(20)21-15(5,6)7/h9-11H,8H2,1-7H3,(H,18,19)/t10-,11+/m1/s1
InChIKeyJYNKUWGDDKORHX-MNOVXSKESA-N
MW301.38 g/mol
LogP1.92
Rot. Bonds6

About (2S)-2-[ethyl-[(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-3-methylbutanoic acid

(2S)-2-[ethyl-[(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-3-methylbutanoic acid (PubChem CID 154574723) has the molecular formula C15H27NO5 and a molecular weight of 301.38 g/mol. Its IUPAC name is (2S)-2-[ethyl-[(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[ethyl-[(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-3-methylbutanoic acid
PubChem CID154574723
Molecular FormulaC15H27NO5
Molecular Weight301.38 g/mol
Exact Mass301.19
IUPAC Name(2S)-2-[ethyl-[(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-3-methylbutanoic acid
SMILESCCN(C(=O)[C@@H](C)C(=O)OC(C)(C)C)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C15H27NO5/c1-8-16(11(9(2)3)13(18)19)12(17)10(4)14(20)21-15(5,6)7/h9-11H,8H2,1-7H3,(H,18,19)/t10-,11+/m1/s1
InChIKeyJYNKUWGDDKORHX-MNOVXSKESA-N
XLogP1.92
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[ethyl-[(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[ethyl-[(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-3-methylbutanoic acid (CID 154574723) is (2S)-2-[ethyl-[(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[ethyl-[(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[ethyl-[(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-3-methylbutanoic acid is CCN(C(=O)[C@@H](C)C(=O)OC(C)(C)C)[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[ethyl-[(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-3-methylbutanoic acid?
The InChIKey is JYNKUWGDDKORHX-MNOVXSKESA-N. The full InChI is InChI=1S/C15H27NO5/c1-8-16(11(9(2)3)13(18)19)12(17)10(4)14(20)21-15(5,6)7/h9-11H,8H2,1-7H3,(H,18,19)/t10-,11+/m1/s1.
What are the key properties of (2S)-2-[ethyl-[(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[ethyl-[(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-3-methylbutanoic acid has a molecular weight of 301.38 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[ethyl-[(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 154574723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).