(5-benzyl-2-methylfuran-3-yl)methyl (2S)-2-(4-chloroanilino)-3-methylbutanoate

C24H26ClNO3 — CID 154121550

IUPAC(5-benzyl-2-methylfuran-3-yl)methyl (2S)-2-(4-chloroanilino)-3-methylbutanoate
SMILESCc1oc(Cc2ccccc2)cc1COC(=O)[C@@H](Nc1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C24H26ClNO3/c1-16(2)23(26-21-11-9-20(25)10-12-21)24(27)28-15-19-14-22(29-17(19)3)13-18-7-5-4-6-8-18/h4-12,14,16,23,26H,13,15H2,1-3H3/t23-/m0/s1
InChIKeyDLQGCESKNKOSQO-QHCPKHFHSA-N
MW411.93 g/mol
LogP6.01
Rot. Bonds8

About (5-benzyl-2-methylfuran-3-yl)methyl (2S)-2-(4-chloroanilino)-3-methylbutanoate

(5-benzyl-2-methylfuran-3-yl)methyl (2S)-2-(4-chloroanilino)-3-methylbutanoate (PubChem CID 154121550) has the molecular formula C24H26ClNO3 and a molecular weight of 411.93 g/mol. Its IUPAC name is (5-benzyl-2-methylfuran-3-yl)methyl (2S)-2-(4-chloroanilino)-3-methylbutanoate.

Molecular Properties

Compound Name(5-benzyl-2-methylfuran-3-yl)methyl (2S)-2-(4-chloroanilino)-3-methylbutanoate
PubChem CID154121550
Molecular FormulaC24H26ClNO3
Molecular Weight411.93 g/mol
Exact Mass411.16
IUPAC Name(5-benzyl-2-methylfuran-3-yl)methyl (2S)-2-(4-chloroanilino)-3-methylbutanoate
SMILESCc1oc(Cc2ccccc2)cc1COC(=O)[C@@H](Nc1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C24H26ClNO3/c1-16(2)23(26-21-11-9-20(25)10-12-21)24(27)28-15-19-14-22(29-17(19)3)13-18-7-5-4-6-8-18/h4-12,14,16,23,26H,13,15H2,1-3H3/t23-/m0/s1
InChIKeyDLQGCESKNKOSQO-QHCPKHFHSA-N
XLogP6.01
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.93
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S)-3-methyl-2-(methylamino)butanoate
CID 7020231
ethyl 2-(3-chloroanilino)-3-methylbutanoate
CID 61317893
1-(5-benzyl-2-propan-2-ylfuran-3-yl)-2-methylpropan-1-one
CID 122215697
benzyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7531702
(5-chloro-2-methoxyphenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 8981667
4-[(4-chlorophenyl)methoxymethyl]-5-methylfuran-2-carbohydrazide
CID 65130569
methyl 2-(4-chloroanilino)-4-methoxy-3-methylbutanoate
CID 116502045
(7-hydroxy-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848206
N-benzyl-2-(4-chloroanilino)-N-methylpropanamide
CID 78786179
benzyl (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 7573393
N-methyl-1-[5-methyl-4-(3-phenylpropoxymethyl)furan-2-yl]methanamine
CID 62484208
methyl 2-(4-chloroanilino)-3-methylpentanoate
CID 61319355

Frequently Asked Questions

What is the IUPAC name of (5-benzyl-2-methylfuran-3-yl)methyl (2S)-2-(4-chloroanilino)-3-methylbutanoate?
The IUPAC name of (5-benzyl-2-methylfuran-3-yl)methyl (2S)-2-(4-chloroanilino)-3-methylbutanoate (CID 154121550) is (5-benzyl-2-methylfuran-3-yl)methyl (2S)-2-(4-chloroanilino)-3-methylbutanoate.
What is the SMILES notation for (5-benzyl-2-methylfuran-3-yl)methyl (2S)-2-(4-chloroanilino)-3-methylbutanoate?
The canonical SMILES for (5-benzyl-2-methylfuran-3-yl)methyl (2S)-2-(4-chloroanilino)-3-methylbutanoate is Cc1oc(Cc2ccccc2)cc1COC(=O)[C@@H](Nc1ccc(Cl)cc1)C(C)C.
What is the InChIKey of (5-benzyl-2-methylfuran-3-yl)methyl (2S)-2-(4-chloroanilino)-3-methylbutanoate?
The InChIKey is DLQGCESKNKOSQO-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H26ClNO3/c1-16(2)23(26-21-11-9-20(25)10-12-21)24(27)28-15-19-14-22(29-17(19)3)13-18-7-5-4-6-8-18/h4-12,14,16,23,26H,13,15H2,1-3H3/t23-/m0/s1.
What are the key properties of (5-benzyl-2-methylfuran-3-yl)methyl (2S)-2-(4-chloroanilino)-3-methylbutanoate?
(5-benzyl-2-methylfuran-3-yl)methyl (2S)-2-(4-chloroanilino)-3-methylbutanoate has a molecular weight of 411.93 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzyl-2-methylfuran-3-yl)methyl (2S)-2-(4-chloroanilino)-3-methylbutanoate is sourced from PubChem (CID 154121550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).