(2R)-5-(4-methoxycarbonylanilino)-2-methyl-5-oxopentanoate

C14H16NO5- — CID 6949424

IUPAC(2R)-5-(4-methoxycarbonylanilino)-2-methyl-5-oxopentanoate
SMILESCOC(=O)c1ccc(NC(=O)CC[C@@H](C)C(=O)[O-])cc1
InChIInChI=1S/C14H17NO5/c1-9(13(17)18)3-8-12(16)15-11-6-4-10(5-7-11)14(19)20-2/h4-7,9H,3,8H2,1-2H3,(H,15,16)(H,17,18)/p-1/t9-/m1/s1
InChIKeyPTBWKJWPSNLDHW-SECBINFHSA-M
MW278.28 g/mol
LogP0.58
Rot. Bonds6

About (2R)-5-(4-methoxycarbonylanilino)-2-methyl-5-oxopentanoate

(2R)-5-(4-methoxycarbonylanilino)-2-methyl-5-oxopentanoate (PubChem CID 6949424) has the molecular formula C14H16NO5- and a molecular weight of 278.28 g/mol. Its IUPAC name is (2R)-5-(4-methoxycarbonylanilino)-2-methyl-5-oxopentanoate.

Molecular Properties

Compound Name(2R)-5-(4-methoxycarbonylanilino)-2-methyl-5-oxopentanoate
PubChem CID6949424
Molecular FormulaC14H16NO5-
Molecular Weight278.28 g/mol
Exact Mass278.10
IUPAC Name(2R)-5-(4-methoxycarbonylanilino)-2-methyl-5-oxopentanoate
SMILESCOC(=O)c1ccc(NC(=O)CC[C@@H](C)C(=O)[O-])cc1
InChIInChI=1S/C14H17NO5/c1-9(13(17)18)3-8-12(16)15-11-6-4-10(5-7-11)14(19)20-2/h4-7,9H,3,8H2,1-2H3,(H,15,16)(H,17,18)/p-1/t9-/m1/s1
InChIKeyPTBWKJWPSNLDHW-SECBINFHSA-M
XLogP0.58
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[3-(2-methylpropoxy)propanoylamino]benzoate
CID 38953143
(2R)-5-(4-ethoxycarbonylanilino)-2-methyl-5-oxopentanoic acid
CID 845245
(2R)-5-(4-ethoxycarbonylanilino)-2-ethyl-5-oxopentanoate
CID 6957061
methyl 4-[[(2S)-2-methylbutanoyl]amino]benzoate
CID 838061
methyl 4-[3-(methylamino)butanoylamino]benzoate
CID 112514600
methyl 4-(3-cyanopropanoylamino)benzoate
CID 94261035
methyl 4-(5-chloropentanoylamino)benzoate
CID 11507300
methyl 4-[(2-bromoacetyl)amino]benzoate
CID 3416406
methyl 4-[(2-sulfanylacetyl)amino]benzoate
CID 59707367
methyl 4-[[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]carbamoylamino]benzoate
CID 166872286
ethyl 4-(4-methylpentanoylamino)benzoate
CID 43404103
methyl 4-[[3-(4-acetylanilino)-3-oxopropyl]amino]benzoate
CID 109040990

Frequently Asked Questions

What is the IUPAC name of (2R)-5-(4-methoxycarbonylanilino)-2-methyl-5-oxopentanoate?
The IUPAC name of (2R)-5-(4-methoxycarbonylanilino)-2-methyl-5-oxopentanoate (CID 6949424) is (2R)-5-(4-methoxycarbonylanilino)-2-methyl-5-oxopentanoate.
What is the SMILES notation for (2R)-5-(4-methoxycarbonylanilino)-2-methyl-5-oxopentanoate?
The canonical SMILES for (2R)-5-(4-methoxycarbonylanilino)-2-methyl-5-oxopentanoate is COC(=O)c1ccc(NC(=O)CC[C@@H](C)C(=O)[O-])cc1.
What is the InChIKey of (2R)-5-(4-methoxycarbonylanilino)-2-methyl-5-oxopentanoate?
The InChIKey is PTBWKJWPSNLDHW-SECBINFHSA-M. The full InChI is InChI=1S/C14H17NO5/c1-9(13(17)18)3-8-12(16)15-11-6-4-10(5-7-11)14(19)20-2/h4-7,9H,3,8H2,1-2H3,(H,15,16)(H,17,18)/p-1/t9-/m1/s1.
What are the key properties of (2R)-5-(4-methoxycarbonylanilino)-2-methyl-5-oxopentanoate?
(2R)-5-(4-methoxycarbonylanilino)-2-methyl-5-oxopentanoate has a molecular weight of 278.28 g/mol, XLogP of 0.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(4-methoxycarbonylanilino)-2-methyl-5-oxopentanoate is sourced from PubChem (CID 6949424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).