phenyl N-[(2R)-4-amino-1-(2-methoxy-5-methylanilino)-1,4-dioxobutan-2-yl]carbamate

C19H21N3O5 — CID 126008822

IUPACphenyl N-[(2R)-4-amino-1-(2-methoxy-5-methylanilino)-1,4-dioxobutan-2-yl]carbamate
SMILESCOc1ccc(C)cc1NC(=O)[C@@H](CC(N)=O)NC(=O)Oc1ccccc1
InChIInChI=1S/C19H21N3O5/c1-12-8-9-16(26-2)14(10-12)21-18(24)15(11-17(20)23)22-19(25)27-13-6-4-3-5-7-13/h3-10,15H,11H2,1-2H3,(H2,20,23)(H,21,24)(H,22,25)/t15-/m1/s1
InChIKeyMIZKGIRZPYIRIJ-OAHLLOKOSA-N
MW371.39 g/mol
LogP1.97
Rot. Bonds7

About phenyl N-[(2R)-4-amino-1-(2-methoxy-5-methylanilino)-1,4-dioxobutan-2-yl]carbamate

phenyl N-[(2R)-4-amino-1-(2-methoxy-5-methylanilino)-1,4-dioxobutan-2-yl]carbamate (PubChem CID 126008822) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is phenyl N-[(2R)-4-amino-1-(2-methoxy-5-methylanilino)-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Namephenyl N-[(2R)-4-amino-1-(2-methoxy-5-methylanilino)-1,4-dioxobutan-2-yl]carbamate
PubChem CID126008822
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Namephenyl N-[(2R)-4-amino-1-(2-methoxy-5-methylanilino)-1,4-dioxobutan-2-yl]carbamate
SMILESCOc1ccc(C)cc1NC(=O)[C@@H](CC(N)=O)NC(=O)Oc1ccccc1
InChIInChI=1S/C19H21N3O5/c1-12-8-9-16(26-2)14(10-12)21-18(24)15(11-17(20)23)22-19(25)27-13-6-4-3-5-7-13/h3-10,15H,11H2,1-2H3,(H2,20,23)(H,21,24)(H,22,25)/t15-/m1/s1
InChIKeyMIZKGIRZPYIRIJ-OAHLLOKOSA-N
XLogP1.97
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

phenyl N-[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]carbamate
CID 126009593
phenyl N-[(2S)-3-(1H-indol-3-yl)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]carbamate
CID 126005434
phenyl N-[(2S)-4-amino-1,4-dioxo-1-(4-phenylanilino)butan-2-yl]carbamate
CID 126007670
phenyl N-[1-(2-methoxy-5-methylphenyl)ethyl]carbamate
CID 60666505
(2R)-2-methoxy-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 883174
ethane;(2-methoxy-5-methylphenyl)urea
CID 142042876
(2S)-2-amino-N-(2-methoxy-5-methylphenyl)propanamide
CID 22690513
4-amino-2-[(2-methoxyphenyl)carbamoylamino]-4-oxobutanoic acid
CID 16776649
(2R)-N-(2-methoxy-5-methylphenyl)-2-(4-phenoxyanilino)propanamide
CID 40799840
(2R)-2-[[(2S)-2-hydroxy-2-phenylethyl]amino]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 2434114
(2S)-N-(2-methoxy-5-methylphenyl)-2-(4-phenoxyanilino)propanamide
CID 40799845
(2S)-N-(2-methoxy-5-methylphenyl)-2-phenylsulfanylpropanamide
CID 26733753

Frequently Asked Questions

What is the IUPAC name of phenyl N-[(2R)-4-amino-1-(2-methoxy-5-methylanilino)-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of phenyl N-[(2R)-4-amino-1-(2-methoxy-5-methylanilino)-1,4-dioxobutan-2-yl]carbamate (CID 126008822) is phenyl N-[(2R)-4-amino-1-(2-methoxy-5-methylanilino)-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for phenyl N-[(2R)-4-amino-1-(2-methoxy-5-methylanilino)-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for phenyl N-[(2R)-4-amino-1-(2-methoxy-5-methylanilino)-1,4-dioxobutan-2-yl]carbamate is COc1ccc(C)cc1NC(=O)[C@@H](CC(N)=O)NC(=O)Oc1ccccc1.
What is the InChIKey of phenyl N-[(2R)-4-amino-1-(2-methoxy-5-methylanilino)-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is MIZKGIRZPYIRIJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-12-8-9-16(26-2)14(10-12)21-18(24)15(11-17(20)23)22-19(25)27-13-6-4-3-5-7-13/h3-10,15H,11H2,1-2H3,(H2,20,23)(H,21,24)(H,22,25)/t15-/m1/s1.
What are the key properties of phenyl N-[(2R)-4-amino-1-(2-methoxy-5-methylanilino)-1,4-dioxobutan-2-yl]carbamate?
phenyl N-[(2R)-4-amino-1-(2-methoxy-5-methylanilino)-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 371.39 g/mol, XLogP of 1.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[(2R)-4-amino-1-(2-methoxy-5-methylanilino)-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 126008822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).