methyl (2R)-2-[(3-methoxy-3-oxopropanoyl)amino]-3-methylbutanoate

C10H17NO5 — CID 72706307

IUPACmethyl (2R)-2-[(3-methoxy-3-oxopropanoyl)amino]-3-methylbutanoate
SMILESCOC(=O)CC(=O)N[C@@H](C(=O)OC)C(C)C
InChIInChI=1S/C10H17NO5/c1-6(2)9(10(14)16-4)11-7(12)5-8(13)15-3/h6,9H,5H2,1-4H3,(H,11,12)/t9-/m1/s1
InChIKeyBWPKYDAJBOUZDX-SECBINFHSA-N
MW231.25 g/mol
LogP-0.14
Rot. Bonds5

About methyl (2R)-2-[(3-methoxy-3-oxopropanoyl)amino]-3-methylbutanoate

methyl (2R)-2-[(3-methoxy-3-oxopropanoyl)amino]-3-methylbutanoate (PubChem CID 72706307) has the molecular formula C10H17NO5 and a molecular weight of 231.25 g/mol. Its IUPAC name is methyl (2R)-2-[(3-methoxy-3-oxopropanoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(3-methoxy-3-oxopropanoyl)amino]-3-methylbutanoate
PubChem CID72706307
Molecular FormulaC10H17NO5
Molecular Weight231.25 g/mol
Exact Mass231.11
IUPAC Namemethyl (2R)-2-[(3-methoxy-3-oxopropanoyl)amino]-3-methylbutanoate
SMILESCOC(=O)CC(=O)N[C@@H](C(=O)OC)C(C)C
InChIInChI=1S/C10H17NO5/c1-6(2)9(10(14)16-4)11-7(12)5-8(13)15-3/h6,9H,5H2,1-4H3,(H,11,12)/t9-/m1/s1
InChIKeyBWPKYDAJBOUZDX-SECBINFHSA-N
XLogP-0.14
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methyl (2R)-2-[(3-methoxy-3-oxopropanoyl)amino]-3-methylbutanoate?
The IUPAC name of methyl (2R)-2-[(3-methoxy-3-oxopropanoyl)amino]-3-methylbutanoate (CID 72706307) is methyl (2R)-2-[(3-methoxy-3-oxopropanoyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2R)-2-[(3-methoxy-3-oxopropanoyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl (2R)-2-[(3-methoxy-3-oxopropanoyl)amino]-3-methylbutanoate is COC(=O)CC(=O)N[C@@H](C(=O)OC)C(C)C.
What is the InChIKey of methyl (2R)-2-[(3-methoxy-3-oxopropanoyl)amino]-3-methylbutanoate?
The InChIKey is BWPKYDAJBOUZDX-SECBINFHSA-N. The full InChI is InChI=1S/C10H17NO5/c1-6(2)9(10(14)16-4)11-7(12)5-8(13)15-3/h6,9H,5H2,1-4H3,(H,11,12)/t9-/m1/s1.
What are the key properties of methyl (2R)-2-[(3-methoxy-3-oxopropanoyl)amino]-3-methylbutanoate?
methyl (2R)-2-[(3-methoxy-3-oxopropanoyl)amino]-3-methylbutanoate has a molecular weight of 231.25 g/mol, XLogP of -0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(3-methoxy-3-oxopropanoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 72706307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).