(5-chloro-2-methoxyphenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate

C20H23ClN2O4 — CID 8981667

IUPAC(5-chloro-2-methoxyphenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
SMILESCOc1ccc(Cl)cc1COC(=O)[C@H](NC(=O)Nc1ccccc1)C(C)C
InChIInChI=1S/C20H23ClN2O4/c1-13(2)18(23-20(25)22-16-7-5-4-6-8-16)19(24)27-12-14-11-15(21)9-10-17(14)26-3/h4-11,13,18H,12H2,1-3H3,(H2,22,23,25)/t18-/m1/s1
InChIKeyRSYQMKKKZXMWRH-GOSISDBHSA-N
MW390.87 g/mol
LogP4.24
Rot. Bonds7

About (5-chloro-2-methoxyphenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate

(5-chloro-2-methoxyphenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate (PubChem CID 8981667) has the molecular formula C20H23ClN2O4 and a molecular weight of 390.87 g/mol. Its IUPAC name is (5-chloro-2-methoxyphenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate.

Molecular Properties

Compound Name(5-chloro-2-methoxyphenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
PubChem CID8981667
Molecular FormulaC20H23ClN2O4
Molecular Weight390.87 g/mol
Exact Mass390.13
IUPAC Name(5-chloro-2-methoxyphenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
SMILESCOc1ccc(Cl)cc1COC(=O)[C@H](NC(=O)Nc1ccccc1)C(C)C
InChIInChI=1S/C20H23ClN2O4/c1-13(2)18(23-20(25)22-16-7-5-4-6-8-16)19(24)27-12-14-11-15(21)9-10-17(14)26-3/h4-11,13,18H,12H2,1-3H3,(H2,22,23,25)/t18-/m1/s1
InChIKeyRSYQMKKKZXMWRH-GOSISDBHSA-N
XLogP4.24
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2-chlorophenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617147
(2-chloroquinolin-3-yl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 9459242
methyl (2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoate
CID 946676
methyl 2-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoate
CID 3992896
(2-amino-2-oxoethyl) (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617134
(4-bromophenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617139
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616948
(2R)-2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]-N-phenylpropanamide
CID 51933875
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616763
(3-fluoro-4-methoxyphenyl)methyl (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887523
(7-methyl-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 41148930
[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617103

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methoxyphenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The IUPAC name of (5-chloro-2-methoxyphenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate (CID 8981667) is (5-chloro-2-methoxyphenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate.
What is the SMILES notation for (5-chloro-2-methoxyphenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The canonical SMILES for (5-chloro-2-methoxyphenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate is COc1ccc(Cl)cc1COC(=O)[C@H](NC(=O)Nc1ccccc1)C(C)C.
What is the InChIKey of (5-chloro-2-methoxyphenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The InChIKey is RSYQMKKKZXMWRH-GOSISDBHSA-N. The full InChI is InChI=1S/C20H23ClN2O4/c1-13(2)18(23-20(25)22-16-7-5-4-6-8-16)19(24)27-12-14-11-15(21)9-10-17(14)26-3/h4-11,13,18H,12H2,1-3H3,(H2,22,23,25)/t18-/m1/s1.
What are the key properties of (5-chloro-2-methoxyphenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate?
(5-chloro-2-methoxyphenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate has a molecular weight of 390.87 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methoxyphenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate is sourced from PubChem (CID 8981667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).